3-(1-methyl-1H-pyrrol-2-yl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 342472
• 分子式: C16H15F3N6O
• 平均质量: 364.3251096
• 单一同位素质量: 364.12594379
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CNC(=O)c2[nH]nc(c2)c2cccn2C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N6O/c1-9-6-13(16(17,18)19)22-14(21-9)8-20-15(26)11-7-10(23-24-11)12-4-3-5-25(12)2/h3-7H,8H2,1-2H3,(H,20,26)(H,23,24)
• InChIKey: WISQOUNODNUMIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.369635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0802462
• LogD (pH = 7.4): 2.0758193
• Log P: 2.0803213
• 摩尔折射率: 88.876 cm^3
• 极化性: 32.926315 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.52
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5