(2S,4S)-4-amino-1-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 725277
• 分子式: C16H20F3N5O2S
• 平均质量: 403.4225096
• 单一同位素质量: 403.12898057
• SMILES: c12c(nn(c1sc(c2)C(=O)N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N)C)C(F)(F)F
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cc2c(s1)n(nc2C(F)(F)F)C
• InChI: InChI=1S/C16H20F3N5O2S/c1-7(2)21-13(25)10-4-8(20)6-24(10)14(26)11-5-9-12(16(17,18)19)22-23(3)15(9)27-11/h5,7-8,10H,4,6,20H2,1-3H3,(H,21,25)/t8-,10-/m0/s1
• InChIKey: SFEJFHKPKOILIZ-WPRPVWTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carbonyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-{[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]carbonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.510069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6585034
• LogD (pH = 7.4): -0.45642737
• Log P: 1.281134
• 摩尔折射率: 103.8096 cm^3
• 极化性: 35.297318 Å^3
• 极化表面积: 93.25 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: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.71
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3