N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 690989
• 分子式: C18H19FN4OS
• 平均质量: 358.4330632
• 单一同位素质量: 358.12636047
• SMILES: c1(nc(sc1)CCC)C(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H19FN4OS/c1-3-4-17-21-16(12-25-17)18(24)22(2)10-13-9-20-23(11-13)15-7-5-14(19)6-8-15/h5-9,11-12H,3-4,10H2,1-2H3
• InChIKey: DOBPGNNZLQZMNE-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-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5370107
• LogD (pH = 7.4): 3.5370438
• Log P: 3.537044
• 摩尔折射率: 96.6255 cm^3
• 极化性: 36.428047 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.62
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6