3-(dimethyl-1H-1,2,4-triazol-1-yl)-N,2-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 779237
• 分子式: C17H21N5OS2
• 平均质量: 375.51154
• 单一同位素质量: 375.11875232
• SMILES: n1(nc(nc1C)C)CC(C(=O)N(Cc1nc(sc1)c1sccc1)C)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C17H21N5OS2/c1-11(8-22-13(3)18-12(2)20-22)17(23)21(4)9-14-10-25-16(19-14)15-6-5-7-24-15/h5-7,10-11H,8-9H2,1-4H3
• InChIKey: JBBFCJUZRPOTHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-N,2-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-N,2-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N,2-dimethyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}propanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4831781
• LogD (pH = 7.4): 2.4841301
• Log P: 2.4841423
• 摩尔折射率: 121.465 cm^3
• 极化性: 38.390896 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.42
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6