N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 357112
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(c2cc(C(=O)N(CCCSc3ccc(cc3)C)C)ccn2)cnnc1
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)c1ccnc(c1)n1cnnc1)C
• InChI: InChI=1S/C19H21N5OS/c1-15-4-6-17(7-5-15)26-11-3-10-23(2)19(25)16-8-9-20-18(12-16)24-13-21-22-14-24/h4-9,12-14H,3,10-11H2,1-2H3
• InChIKey: JMUXLNFILZIGOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-methyl-N-{3-[(4-methylphenyl)thio]propyl}-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3499615
• LogD (pH = 7.4): 2.3502734
• Log P: 2.3502774
• 摩尔折射率: 118.0547 cm^3
• 极化性: 39.569363 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: 1.56
• LOG S: -3.21
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7