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

• ChemBase编号: 623124
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c12n(nnn1)ccc(C(=O)N(Cc1sc(cc1)C)C1CCCC1)c2
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1ccn2c(c1)nnn2)C1CCCC1
• InChI: InChI=1S/C17H19N5OS/c1-12-6-7-15(24-12)11-21(14-4-2-3-5-14)17(23)13-8-9-22-16(10-13)18-19-20-22/h6-10,14H,2-5,11H2,1H3
• InChIKey: WKJRVINMQCKJEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-cyclopentyl-N-[(5-methyl-2-thienyl)methyl]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): 3.738842
• LogD (pH = 7.4): 3.7388422
• Log P: 3.7388422
• 摩尔折射率: 105.9946 cm^3
• 极化性: 34.732384 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.35
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4