N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 558612
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C1(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: CN(C(=O)C1CN(C(=O)C1)Cc1ccccn1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C21H27N5O2/c1-25(14-19-17-8-3-2-4-9-18(17)23-24-19)21(28)15-11-20(27)26(12-15)13-16-7-5-6-10-22-16/h5-7,10,15H,2-4,8-9,11-14H2,1H3,(H,23,24)
• InChIKey: JRGZKRSESFRZBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0046481
• LogD (pH = 7.4): 1.0222174
• Log P: 1.0224464
• 摩尔折射率: 106.6821 cm^3
• 极化性: 40.58306 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.37
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5