N-{[4-(methylsulfanyl)phenyl]methyl}-N-propyl-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 773944
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(c2nc(C(=O)N(Cc3ccc(SC)cc3)CCC)ccc2)cnnc1
• Canonical SMILES: CCCN(C(=O)c1cccc(n1)n1cnnc1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H21N5OS/c1-3-11-23(12-15-7-9-16(26-2)10-8-15)19(25)17-5-4-6-18(22-17)24-13-20-21-14-24/h4-10,13-14H,3,11-12H2,1-2H3
• InChIKey: OEMCYXKRKFFRNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(methylsulfanyl)phenyl]methyl}-N-propyl-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-{[4-(methylsulfanyl)phenyl]methyl}-N-propyl-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[4-(methylthio)benzyl]-N-propyl-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0685053
• LogD (pH = 7.4): 3.068606
• Log P: 3.068607
• 摩尔折射率: 117.5231 cm^3
• 极化性: 39.646828 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.48
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7