3-[({[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 537591
• 分子式: C22H22ClN7O2
• 平均质量: 451.90878
• 单一同位素质量: 451.15235066
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(Cc1[nH]c(=O)[nH]n1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C22H22ClN7O2/c1-28(13-18-24-22(32)27-26-18)12-17-20(25-19-7-6-16(23)11-30(17)19)21(31)29-9-8-14-4-2-3-5-15(14)10-29/h2-7,11H,8-10,12-13H2,1H3,(H2,24,26,27,32)
• InChIKey: GDLMFKGTVJRUBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[({[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)methyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{[{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.177875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6202816
• LogD (pH = 7.4): 1.7491648
• Log P: 1.814667
• 摩尔折射率: 122.1899 cm^3
• 极化性: 45.514797 Å^3
• 极化表面积: 94.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.01
• LOG S: -4.07
• 极化表面积: 102.39 Å^2
• 可自由旋转的化学键: 5