N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 776111
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c12n(nnn1)ccc(c2)C(=O)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)c1ccn2c(c1)nnn2)C
• InChI: InChI=1S/C17H19N5OS/c1-13-4-6-15(7-5-13)24-11-3-9-21(2)17(23)14-8-10-22-16(12-14)18-19-20-22/h4-8,10,12H,3,9,11H2,1-2H3
• InChIKey: DVOQMLQDWRODSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-methyl-N-{3-[(4-methylphenyl)thio]propyl}tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.000466
• LogD (pH = 7.4): 3.000466
• Log P: 3.000466
• 摩尔折射率: 109.8263 cm^3
• 极化性: 36.141167 Å^3
• 极化表面积: 63.39 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: 1.81
• LOG S: -3.23
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 6