5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 594572
• 分子式: C25H27F3N6O
• 平均质量: 484.5166896
• 单一同位素质量: 484.21984417
• SMILES: n1(c(c(cn1)C(=O)NCC1N(CCC1)CC)C1CC1)c1nc(c2c(C(F)(F)F)cccc2)ccn1
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H27F3N6O/c1-2-33-13-5-6-17(33)14-30-23(35)19-15-31-34(22(19)16-9-10-16)24-29-12-11-21(32-24)18-7-3-4-8-20(18)25(26,27)28/h3-4,7-8,11-12,15-17H,2,5-6,9-10,13-14H2,1H3,(H,30,35)
• InChIKey: RTUPWDBBNSAOTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[(1-ethyl-2-pyrrolidinyl)methyl]-1-{4-[2-(trifluoromethyl)phenyl]-2-pyrimidinyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.470345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3926879
• LogD (pH = 7.4): 3.1447856
• Log P: 4.263928
• 摩尔折射率: 128.065 cm^3
• 极化性: 48.129604 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 4.21
• LOG S: -6.0
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6