N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase编号: 399607
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1ccc2n(c1)nnn2)C
• InChI: InChI=1S/C19H20N6O/c1-4-16-12(3)15-8-11(2)7-14(18(15)21-16)9-20-19(26)13-5-6-17-22-23-24-25(17)10-13/h5-8,10,21H,4,9H2,1-3H3,(H,20,26)
• InChIKey: BFUXZTZRUKGGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]tetrazolo[1,5-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.531602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4494104
• LogD (pH = 7.4): 3.4494102
• Log P: 3.4494104
• 摩尔折射率: 113.5811 cm^3
• 极化性: 38.12641 Å^3
• 极化表面积: 87.97 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: 2
• Log P: 2.88
• LOG S: -5.31
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4