(3R,4S)-1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-4-cyclopropylpyrrolidin-3-amine

• ChemBase编号: 666877
• 分子式: C13H16ClF3N4O
• 平均质量: 336.7405496
• 单一同位素质量: 336.09647349
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1n(C)nc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C13H16ClF3N4O/c1-20-10(9(14)11(19-20)13(15,16)17)12(22)21-4-7(6-2-3-6)8(18)5-21/h6-8H,2-5,18H2,1H3/t7-,8+/m1/s1
• InChIKey: VTDSAQAREWQYCG-SFYZADRCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-4-cyclopropylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-4-cyclopropylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-{[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-cyclopropylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.593725
• LogD (pH = 7.4): -0.5892078
• Log P: 1.3852464
• 摩尔折射率: 86.3974 cm^3
• 极化性: 28.005892 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.78
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3