3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 778422
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n1(nc(nc1C)C)CC(C(=O)N(Cc1ccc(SC)cc1)CC=C)C
• Canonical SMILES: C=CCN(C(=O)C(Cn1nc(nc1C)C)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H26N4OS/c1-6-11-22(13-17-7-9-18(25-5)10-8-17)19(24)14(2)12-23-16(4)20-15(3)21-23/h6-10,14H,1,11-13H2,2-5H3
• InChIKey: GZQUYRWVHQLAJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-N-[4-(methylthio)benzyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.437375
• LogD (pH = 7.4): 3.4383042
• Log P: 3.438316
• 摩尔折射率: 116.7089 cm^3
• 极化性: 39.95158 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.61
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8