5-methyl-1-({4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}methyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 619649
• 分子式: C19H19N9O
• 平均质量: 389.41386
• 单一同位素质量: 389.17125627
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1ccc(Cn3nnnc3C)cc1)C2)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C19H19N9O/c1-12-24-25-26-28(12)10-13-2-4-14(5-3-13)19(29)27-7-6-16-17(11-27)23-18(22-16)15-8-20-21-9-15/h2-5,8-9H,6-7,10-11H2,1H3,(H,20,21)(H,22,23)
• InChIKey: UCRRTEUMXVWCLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-({4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}methyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-methyl-1-({4-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}methyl)-1,2,3,4-tetrazole
• 别名: 5-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.113495
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.13621497
• LogD (pH = 7.4): 0.24420339
• Log P: 0.24585937
• 摩尔折射率: 130.5914 cm^3
• 极化性: 39.656918 Å^3
• 极化表面积: 121.27 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: 6
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.67
• 极化表面积: 121.27 Å^2
• 可自由旋转的化学键: 4