N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(methylsulfanyl)pyrimidine-5-carboxamide

• ChemBase编号: 769668
• 分子式: C17H16FN5OS
• 平均质量: 357.4052432
• 单一同位素质量: 357.10595938
• SMILES: n1(ncc(c1)CN(C(=O)c1cnc(nc1)SC)C)c1ccc(cc1)F
• Canonical SMILES: CSc1ncc(cn1)C(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H16FN5OS/c1-22(16(24)13-8-19-17(25-2)20-9-13)10-12-7-21-23(11-12)15-5-3-14(18)4-6-15/h3-9,11H,10H2,1-2H3
• InChIKey: SOXUZLCRHMNEJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(methylsulfanyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-2-(methylsulfanyl)pyrimidine-5-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(methylthio)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6076903
• LogD (pH = 7.4): 2.6077242
• Log P: 2.6077247
• 摩尔折射率: 97.4897 cm^3
• 极化性: 36.321728 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.49
• LOG S: -3.08
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5