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

• ChemBase编号: 420421
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c12n(nnn1)ccc(C(=O)NC(C1CC1)c1nccc(c1)C)c2
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C16H16N6O/c1-10-4-6-17-13(8-10)15(11-2-3-11)18-16(23)12-5-7-22-14(9-12)19-20-21-22/h4-9,11,15H,2-3H2,1H3,(H,18,23)
• InChIKey: DWGNVKBVHRQUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.400429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8956139
• LogD (pH = 7.4): 1.9704266
• Log P: 1.9714764
• 摩尔折射率: 96.7879 cm^3
• 极化性: 31.489307 Å^3
• 极化表面积: 85.07 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: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -0.76
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4