N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 383275
• 分子式: C18H16F3N5O
• 平均质量: 375.3477496
• 单一同位素质量: 375.13069482
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)c1ccc(c2n[nH]cc2)cc1)(F)(F)F
• Canonical SMILES: Cc1nc(CCNC(=O)c2ccc(cc2)c2cc[nH]n2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N5O/c1-11-10-15(18(19,20)21)25-16(24-11)7-8-22-17(27)13-4-2-12(3-5-13)14-6-9-23-26-14/h2-6,9-10H,7-8H2,1H3,(H,22,27)(H,23,26)
• InChIKey: FWGCMVUTKDRLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.379587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2601912
• LogD (pH = 7.4): 3.2603562
• Log P: 3.2603583
• 摩尔折射率: 94.1649 cm^3
• 极化性: 35.209476 Å^3
• 极化表面积: 83.56 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: 2.23
• LOG S: -3.84
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6