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

• ChemBase编号: 703928
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: n1c(scc1CN(C(=O)CCn1cnnc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CCn1cnnc1
• InChI: InChI=1S/C16H17N5OS/c1-20(15(22)7-8-21-11-17-18-12-21)9-14-10-23-16(19-14)13-5-3-2-4-6-13/h2-6,10-12H,7-9H2,1H3
• InChIKey: HEWWBUWGULECFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.96253043
• LogD (pH = 7.4): 0.962909
• Log P: 0.9629138
• 摩尔折射率: 100.9257 cm^3
• 极化性: 34.329193 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: 1.28
• LOG S: -2.68
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6