N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 842930
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: C1(C(=O)N(Cc2n[nH]cc2)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1n[nH]cc1)C)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C16H19N5O2/c1-20(10-14-5-7-18-19-14)16(23)12-8-15(22)21(9-12)11-13-4-2-3-6-17-13/h2-7,12H,8-11H2,1H3,(H,18,19)
• InChIKey: YBOALYZXQSZWRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.185531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6562148
• LogD (pH = 7.4): -0.6386985
• Log P: -0.6384702
• 摩尔折射率: 84.5674 cm^3
• 极化性: 32.277287 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: -1.44
• LOG S: -0.27
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5