5-cyclopropyl-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 455034
• 分子式: C23H19F3N6OS
• 平均质量: 484.4967696
• 单一同位素质量: 484.12931492
• SMILES: c1(c(n(c2nc(c3c(C(F)(F)F)cccc3)ccn2)nc1)C1CC1)C(=O)N(Cc1nccs1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1C(F)(F)F)Cc1nccs1
• InChI: InChI=1S/C23H19F3N6OS/c1-31(13-19-27-10-11-34-19)21(33)16-12-29-32(20(16)14-6-7-14)22-28-9-8-18(30-22)15-4-2-3-5-17(15)23(24,25)26/h2-5,8-12,14H,6-7,13H2,1H3
• InChIKey: WXYIKBHMABMMCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1-{4-[2-(trifluoromethyl)phenyl]-2-pyrimidinyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.102819
• LogD (pH = 7.4): 4.103017
• Log P: 4.1030197
• 摩尔折射率: 122.1308 cm^3
• 极化性: 45.586727 Å^3
• 极化表面积: 76.8 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: 6
• 质子供体: 0
• Log P: 3.58
• LOG S: -5.66
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6