N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 597830
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: c12n(nnn1)ccc(C(=O)N(Cc1sc(cc1)C)Cc1ncccc1)c2
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1ccn2c(c1)nnn2)Cc1ccccn1
• InChI: InChI=1S/C18H16N6OS/c1-13-5-6-16(26-13)12-23(11-15-4-2-3-8-19-15)18(25)14-7-9-24-17(10-14)20-21-22-24/h2-10H,11-12H2,1H3
• InChIKey: LHBZIWRTXMSEHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)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): 2.9547539
• LogD (pH = 7.4): 2.9721856
• Log P: 2.9724128
• 摩尔折射率: 111.5149 cm^3
• 极化性: 36.786324 Å^3
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -1.14
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 5