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

• ChemBase编号: 447284
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C1(C(=O)N(Cc2n[nH]c3c2CCC3)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCC2)C)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-23(12-17-15-6-4-7-16(15)21-22-17)19(26)13-9-18(25)24(10-13)11-14-5-2-3-8-20-14/h2-3,5,8,13H,4,6-7,9-12H2,1H3,(H,21,22)
• InChIKey: NEZTWLIIJSKDFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.415944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11551123
• LogD (pH = 7.4): 0.1330801
• Log P: 0.13330904
• 摩尔折射率: 97.4801 cm^3
• 极化性: 36.909595 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: -0.32
• LOG S: -1.51
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5