1-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 730203
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12c(nn(c1CCN(C(=O)c1n[nH]c3c1CCCC3)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1n[nH]c2c1CCCC2)CC1CC1
• InChI: InChI=1S/C19H23N5O3/c25-18(16-12-3-1-2-4-14(12)20-21-16)23-8-7-15-13(10-23)17(19(26)27)22-24(15)9-11-5-6-11/h11H,1-10H2,(H,20,21)(H,26,27)
• InChIKey: AMJBSPXJOHQMAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1330876
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4560975
• LogD (pH = 7.4): -1.5715631
• Log P: 1.8851522
• 摩尔折射率: 111.3986 cm^3
• 极化性: 36.64312 Å^3
• 极化表面积: 104.11 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: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.4
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4