N-[(3R,4S)-4-cyclopropyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-4,4,4-trifluorobutanamide

• ChemBase编号: 837740
• 分子式: C17H25F3N4O
• 平均质量: 358.4018096
• 单一同位素质量: 358.1980461
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCC(F)(F)F)C1)C1CC1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)CCC(F)(F)F
• InChI: InChI=1S/C17H25F3N4O/c1-2-24-9-12(7-21-24)8-23-10-14(13-3-4-13)15(11-23)22-16(25)5-6-17(18,19)20/h7,9,13-15H,2-6,8,10-11H2,1H3,(H,22,25)/t14-,15+/m1/s1
• InChIKey: CBYNKMQIECRWMK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-4,4,4-trifluorobutanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-4,4,4-trifluorobutanamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidinyl}-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 13.043817
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.73118794
• LogD (pH = 7.4): 1.034431
• Log P: 1.7518268
• 摩尔折射率: 99.9879 cm^3
• 极化性: 33.403976 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8