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

• ChemBase编号: 460799
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)CC(C(=O)NCc2n[nH]c3c2CCCCC3)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H25N5O2/c26-19-9-15(13-25(19)12-14-5-4-8-21-10-14)20(27)22-11-18-16-6-2-1-3-7-17(16)23-24-18/h4-5,8,10,15H,1-3,6-7,9,11-13H2,(H,22,27)(H,23,24)
• InChIKey: UDFHLWTZKCHYGG-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}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.848342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.64491105
• LogD (pH = 7.4): 0.7162872
• Log P: 0.7172984
• 摩尔折射率: 102.3076 cm^3
• 极化性: 38.745106 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 0.52
• LOG S: -1.02
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5