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

• ChemBase编号: 843331
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12n(nnn1)ccc(C(=O)N(Cc1c(OC)cccc1)C1CCCC1)c2
• Canonical SMILES: COc1ccccc1CN(C(=O)c1ccn2c(c1)nnn2)C1CCCC1
• InChI: InChI=1S/C19H21N5O2/c1-26-17-9-5-2-6-15(17)13-23(16-7-3-4-8-16)19(25)14-10-11-24-18(12-14)20-21-22-24/h2,5-6,9-12,16H,3-4,7-8,13H2,1H3
• InChIKey: WZTMZEBZAJHAQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-cyclopentyl-N-(2-methoxybenzyl)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): 3.0224285
• LogD (pH = 7.4): 3.0224288
• Log P: 3.0224288
• 摩尔折射率: 110.5116 cm^3
• 极化性: 36.812588 Å^3
• 极化表面积: 72.62 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: 1.72
• LOG S: -3.23
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5