3-{2-[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 606126
• 分子式: C15H14ClN7O
• 平均质量: 343.77096
• 单一同位素质量: 343.09483578
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1n(ccn1)CCc1[nH]c(=O)[nH]n1
• Canonical SMILES: O=c1[nH]nc([nH]1)CCn1ccnc1c1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C15H14ClN7O/c1-22-10-4-2-3-9(16)12(10)13(21-22)14-17-6-8-23(14)7-5-11-18-15(24)20-19-11/h2-4,6,8H,5,7H2,1H3,(H2,18,19,20,24)
• InChIKey: IUXGEIGNICOANJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[2-(4-chloro-1-methylindazol-3-yl)imidazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.314819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8336253
• LogD (pH = 7.4): 1.8712227
• Log P: 1.9183384
• 摩尔折射率: 109.9809 cm^3
• 极化性: 35.023746 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.15
• 极化表面积: 97.18 Å^2
• 可自由旋转的化学键: 4