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

• ChemBase编号: 400060
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: c1(c(cn(n1)CC)Cl)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: CCn1cc(c(n1)C(=O)N(Cc1ccccn1)C[C@@H]1CCC(=O)N1)Cl
• InChI: InChI=1S/C17H20ClN5O2/c1-2-23-11-14(18)16(21-23)17(25)22(9-12-5-3-4-8-19-12)10-13-6-7-15(24)20-13/h3-5,8,11,13H,2,6-7,9-10H2,1H3,(H,20,24)/t13-/m0/s1
• InChIKey: ZIYGOINJLWAMMQ-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.153669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92503464
• LogD (pH = 7.4): 0.94247866
• Log P: 0.94270664
• 摩尔折射率: 104.9072 cm^3
• 极化性: 35.79119 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: -1.26
• LOG S: -0.77
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6