4-methyl-2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 734667
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n12c(nnn1)ccc(C(=O)N1CCC(c3nc4c([nH]3)cccc4C)CC1)c2
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H19N7O/c1-12-3-2-4-15-17(12)21-18(20-15)13-7-9-25(10-8-13)19(27)14-5-6-16-22-23-24-26(16)11-14/h2-6,11,13H,7-10H2,1H3,(H,20,21)
• InChIKey: PDEVICLKGTWDBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• 别名: 6-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}tetrazolo[1,5-a]pyridine

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.937925
• LogD (pH = 7.4): 2.2861488
• Log P: 2.2933714
• 摩尔折射率: 113.2112 cm^3
• 极化性: 38.51823 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -3.62
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 2