5-{[1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 457607
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n(c2c(n1)cccc2)CCC(C)C)CN1C(Cc2c(C1)[nH]cn2)C(=O)O
• Canonical SMILES: CC(CCn1c(CN2Cc3[nH]cnc3CC2C(=O)O)nc2c1cccc2)C
• InChI: InChI=1S/C20H25N5O2/c1-13(2)7-8-25-17-6-4-3-5-14(17)23-19(25)11-24-10-16-15(21-12-22-16)9-18(24)20(26)27/h3-6,12-13,18H,7-11H2,1-2H3,(H,21,22)(H,26,27)
• InChIKey: YCILBZKRCUOZTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{[1-(3-methylbutyl)-1,3-benzodiazol-2-yl]methyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{[1-(3-methylbutyl)-1H-benzimidazol-2-yl]methyl}-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8415234
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.97056025
• LogD (pH = 7.4): -0.038378477
• Log P: 0.904712
• 摩尔折射率: 102.1637 cm^3
• 极化性: 40.68755 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.45
• LOG S: -6.89
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6