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

• ChemBase编号: 697770
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCc1cc2c(c([nH]c2cc1)CC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C18H18N6O/c1-3-15-11(2)14-8-12(4-5-16(14)20-15)10-19-18(25)13-6-7-24-17(9-13)21-22-23-24/h4-9,20H,3,10H2,1-2H3,(H,19,25)
• InChIKey: DLTQRDOEEKUISW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.420406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9359891
• LogD (pH = 7.4): 2.935989
• Log P: 2.9359891
• 摩尔折射率: 108.5399 cm^3
• 极化性: 36.364258 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: 2.42
• LOG S: -4.82
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4