3-[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-indazole

• ChemBase编号: 432678
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1n[nH]c3c1cccc3)C2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1n[nH]c2c1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H24N6O2/c1-2-27-17-9-12-26(20(28)18-14-7-3-4-8-16(14)22-23-18)13-15(17)19(24-27)21(29)25-10-5-6-11-25/h3-4,7-8H,2,5-6,9-13H2,1H3,(H,22,23)
• InChIKey: QMOUVAIWJOXJTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.192532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3101104
• LogD (pH = 7.4): 1.3094374
• Log P: 1.31012
• 摩尔折射率: 122.1758 cm^3
• 极化性: 41.767296 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -5.06
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2