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

• ChemBase编号: 451458
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: c12n(nnn1)ccc(C(=O)NC(c1n(ccn1)C)C1CC1)c2
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C14H15N7O/c1-20-7-5-15-13(20)12(9-2-3-9)16-14(22)10-4-6-21-11(8-10)17-18-19-21/h4-9,12H,2-3H2,1H3,(H,16,22)
• InChIKey: USNDAGYMRXXBTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.717124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26616743
• LogD (pH = 7.4): 0.75776446
• Log P: 0.7726281
• 摩尔折射率: 91.6043 cm^3
• 极化性: 29.243187 Å^3
• 极化表面积: 90.0 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: -0.54
• LOG S: -2.22
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 4