1-(cyclopropylmethyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 685446
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1c([nH]nc1C)C)CC1CC1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N5O3/c1-10-13(11(2)20-19-10)7-16(24)22-6-5-15-14(9-22)17(18(25)26)21-23(15)8-12-3-4-12/h12H,3-9H2,1-2H3,(H,19,20)(H,25,26)
• InChIKey: CNJAXRANXZWNOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9274354
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7484508
• LogD (pH = 7.4): -2.862402
• Log P: -0.15594852
• 摩尔折射率: 108.0495 cm^3
• 极化性: 35.720234 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.4
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5