N,N-dimethyl-2-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]aniline

• ChemBase编号: 485791
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1c(N(C)C)cccc1)C2)c1c[nH]nc1
• Canonical SMILES: O=C(c1ccccc1N(C)C)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C18H20N6O/c1-23(2)16-6-4-3-5-13(16)18(25)24-8-7-14-15(11-24)22-17(21-14)12-9-19-20-10-12/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: SQEBKPANUVTUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-2-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]aniline
• 别名: N,N-dimethyl-2-{[2-(1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}aniline

理论计算性质

JChem

• Acid pKa: 11.113495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0169255
• LogD (pH = 7.4): 1.1252394
• Log P: 1.1268995
• 摩尔折射率: 108.4901 cm^3
• 极化性: 36.26554 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.01
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3