N-(1-methoxypropan-2-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 547498
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c12n(nnn1)ccc(C(=O)N(Cc1ccc(SC)cc1)C(COC)C)c2
• Canonical SMILES: COCC(N(C(=O)c1ccn2c(c1)nnn2)Cc1ccc(cc1)SC)C
• InChI: InChI=1S/C18H21N5O2S/c1-13(12-25-2)22(11-14-4-6-16(26-3)7-5-14)18(24)15-8-9-23-17(10-15)19-20-21-23/h4-10,13H,11-12H2,1-3H3
• InChIKey: SZKXRIWFZXZPBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-(2-methoxy-1-methylethyl)-N-[4-(methylthio)benzyl]tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8232148
• LogD (pH = 7.4): 2.8232148
• Log P: 2.8232148
• 摩尔折射率: 115.8564 cm^3
• 极化性: 38.759674 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.91
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 7