N-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase编号: 735955
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1c(scc1CN(C(=O)CCc1n(cnn1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CCc1nncn1C
• InChI: InChI=1S/C17H19N5OS/c1-21(16(23)9-8-15-20-18-12-22(15)2)10-14-11-24-17(19-14)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3
• InChIKey: ZEHBZLDEFGWQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(4-methyl-1,2,4-triazol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: N-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1955636
• LogD (pH = 7.4): 1.1958417
• Log P: 1.1958452
• 摩尔折射率: 105.4757 cm^3
• 极化性: 36.08773 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.53
• LOG S: -3.0
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6