N-{4-[2-(cyclopropylcarbamoyl)ethyl]phenyl}-3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase编号: 684975
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c12c([nH]nc2CC)CCN(C(=O)Nc2ccc(CCC(=O)NC3CC3)cc2)C1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)Nc1ccc(cc1)CCC(=O)NC1CC1
• InChI: InChI=1S/C21H27N5O2/c1-2-18-17-13-26(12-11-19(17)25-24-18)21(28)23-16-6-3-14(4-7-16)5-10-20(27)22-15-8-9-15/h3-4,6-7,15H,2,5,8-13H2,1H3,(H,22,27)(H,23,28)(H,24,25)
• InChIKey: XHDILICBPBOXQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(cyclopropylcarbamoyl)ethyl]phenyl}-3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC传统名: N-{4-[2-(cyclopropylcarbamoyl)ethyl]phenyl}-3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• 别名: N-{4-[3-(cyclopropylamino)-3-oxopropyl]phenyl}-3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.33881
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8805064
• LogD (pH = 7.4): 1.8811207
• Log P: 1.881129
• 摩尔折射率: 110.0457 cm^3
• 极化性: 40.8337 Å^3
• 极化表面积: 90.12 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: 3
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.93
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6