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

• ChemBase编号: 660858
• 分子式: C14H17FN4OS
• 平均质量: 308.3743832
• 单一同位素质量: 308.1107104
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1nn(c(c1)c1cccs1)C
• InChI: InChI=1S/C14H17FN4OS/c1-19-12(13-3-2-4-21-13)6-11(18-19)14(20)17-8-10-5-9(15)7-16-10/h2-4,6,9-10,16H,5,7-8H2,1H3,(H,17,20)/t9-,10-/m0/s1
• InChIKey: CCRNBVKONKOPQF-UWVGGRQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.157315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9530907
• LogD (pH = 7.4): -0.43331295
• Log P: 1.0502024
• 摩尔折射率: 90.0295 cm^3
• 极化性: 31.071402 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.23
• LOG S: -2.96
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4