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

• ChemBase编号: 776975
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(ccn1)cccc3)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1nccc2c1cccc2)CC1CC1
• InChI: InChI=1S/C21H20N4O3/c26-20(18-15-4-2-1-3-14(15)7-9-22-18)24-10-8-17-16(12-24)19(21(27)28)23-25(17)11-13-5-6-13/h1-4,7,9,13H,5-6,8,10-12H2,(H,27,28)
• InChIKey: OJKHLKPMPXQLDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1412308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20468257
• LogD (pH = 7.4): -1.3202618
• Log P: 1.9999897
• 摩尔折射率: 114.4908 cm^3
• 极化性: 39.87083 Å^3
• 极化表面积: 88.32 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: 1
• Log P: 0.99
• LOG S: -2.79
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4