4-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-5-chloro-1,3-dimethyl-1H-pyrazole

• ChemBase编号: 647797
• 分子式: C19H22ClN5
• 平均质量: 355.86448
• 单一同位素质量: 355.15637341
• SMILES: c1(c(n(nc1C)C)Cl)CN1C(c2c([nH]cn2)CC1)Cc1ccccc1
• Canonical SMILES: Cc1nn(c(c1CN1CCc2c(C1Cc1ccccc1)nc[nH]2)Cl)C
• InChI: InChI=1S/C19H22ClN5/c1-13-15(19(20)24(2)23-13)11-25-9-8-16-18(22-12-21-16)17(25)10-14-6-4-3-5-7-14/h3-7,12,17H,8-11H2,1-2H3,(H,21,22)
• InChIKey: YNRNKEGDEHCUFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-5-chloro-1,3-dimethyl-1H-pyrazole
• IUPAC传统名: 4-({4-benzyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-5-chloro-1,3-dimethylpyrazole
• 别名: 4-benzyl-5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.996244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1335257
• LogD (pH = 7.4): 2.3312767
• Log P: 2.436682
• 摩尔折射率: 112.3571 cm^3
• 极化性: 38.407833 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.24
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4