N-[(3R,4S)-4-cyclopropyl-1-(3-hydroxypropyl)pyrrolidin-3-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 527189
• 分子式: C15H21F3N4O2
• 平均质量: 346.3480496
• 单一同位素质量: 346.16166059
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCCO
• Canonical SMILES: OCCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H21F3N4O2/c16-15(17,18)13-6-11(20-21-13)14(24)19-12-8-22(4-1-5-23)7-10(12)9-2-3-9/h6,9-10,12,23H,1-5,7-8H2,(H,19,24)(H,20,21)/t10-,12+/m1/s1
• InChIKey: NWUCVLQLJHPBKS-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(3-hydroxypropyl)pyrrolidin-3-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(3-hydroxypropyl)pyrrolidin-3-yl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-hydroxypropyl)-3-pyrrolidinyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.037232
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3538978
• LogD (pH = 7.4): -0.6936983
• Log P: -0.26690805
• 摩尔折射率: 82.7069 cm^3
• 极化性: 30.355856 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.15
• LOG S: -2.91
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 7