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

• ChemBase编号: 722137
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1[nH]nc(c1C)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C22H23N5O2/c1-15-20(16-7-3-2-4-8-16)25-26-21(15)22(29)27(13-17-9-5-6-12-23-17)14-18-10-11-19(28)24-18/h2-9,12,18H,10-11,13-14H2,1H3,(H,24,28)(H,25,26)/t18-/m0/s1
• InChIKey: BARDCSCTWJPJBN-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.684164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.921134
• LogD (pH = 7.4): 1.9383781
• Log P: 1.9388258
• 摩尔折射率: 110.1927 cm^3
• 极化性: 42.910473 Å^3
• 极化表面积: 90.98 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: 2
• Log P: -0.73
• LOG S: -1.43
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6