N-[(3R,5S)-1-cyclopentyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-(difluoromethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 380163
• 分子式: C17H25F2N5O2
• 平均质量: 369.4095064
• 单一同位素质量: 369.19763151
• SMILES: n1c(C(=O)N[C@@H]2C[C@H](N(C2)C2CCCC2)C(=O)NCC)ccn1C(F)F
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C1CCCC1)NC(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C17H25F2N5O2/c1-2-20-16(26)14-9-11(10-23(14)12-5-3-4-6-12)21-15(25)13-7-8-24(22-13)17(18)19/h7-8,11-12,14,17H,2-6,9-10H2,1H3,(H,20,26)(H,21,25)/t11-,14+/m1/s1
• InChIKey: JQTKGGPJMWSLTE-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-cyclopentyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-(difluoromethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-cyclopentyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-(difluoromethyl)pyrazole-3-carboxamide
• 别名: (4R)-1-cyclopentyl-4-({[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}amino)-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.022178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.406332
• LogD (pH = 7.4): 1.2259343
• Log P: 1.57306
• 摩尔折射率: 102.8697 cm^3
• 极化性: 34.778595 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.96
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6