1-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-3-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 717130
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1cc(nn1C)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C19H25N5O2/c1-13(2)16-10-17(23(3)22-16)19(26)24(11-14-6-8-20-9-7-14)12-15-4-5-18(25)21-15/h6-10,13,15H,4-5,11-12H2,1-3H3,(H,21,25)/t15-/m0/s1
• InChIKey: QLUJAGWBQQGCRB-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-3-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.935173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6997517
• LogD (pH = 7.4): 0.80780464
• Log P: 0.80942523
• 摩尔折射率: 109.9184 cm^3
• 极化性: 37.423298 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -0.95
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6