1-ethyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 505349
• 分子式: C15H25FN4O
• 平均质量: 296.3836032
• 单一同位素质量: 296.20123966
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: CCn1nc(cc1C(=O)NC[C@H]1NC[C@H](C1)F)CC(C)C
• InChI: InChI=1S/C15H25FN4O/c1-4-20-14(7-12(19-20)5-10(2)3)15(21)18-9-13-6-11(16)8-17-13/h7,10-11,13,17H,4-6,8-9H2,1-3H3,(H,18,21)/t11-,13-/m0/s1
• InChIKey: ITDIGRUYFAGJCJ-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.403911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8430966
• LogD (pH = 7.4): -0.32324135
• Log P: 1.1602803
• 摩尔折射率: 91.492 cm^3
• 极化性: 30.594881 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.12
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6