N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 366918
• 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)Cc1ccncc1
• Canonical SMILES: O=C(N(Cc1n[nH]cc1)C)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C16H19N5O2/c1-20(11-14-4-7-18-19-14)16(23)13-8-15(22)21(10-13)9-12-2-5-17-6-3-12/h2-7,13H,8-11H2,1H3,(H,18,19)
• InChIKey: DSNHKXJJRYPRSC-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-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)-1-(4-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): -0.82960415
• LogD (pH = 7.4): -0.72156245
• Log P: -0.71994203
• 摩尔折射率: 85.0896 cm^3
• 极化性: 32.27621 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