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

• ChemBase编号: 862031
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)C
• Canonical SMILES: Cc1cc(CNC(=O)c2ccc3n(c2)nnn3)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H18N6O/c1-10-6-14(17-15(7-10)11(2)12(3)20-17)8-19-18(25)13-4-5-16-21-22-23-24(16)9-13/h4-7,9,20H,8H2,1-3H3,(H,19,25)
• InChIKey: RXEDNZPJVYSNOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.531964
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.926888
• LogD (pH = 7.4): 2.926888
• Log P: 2.9268882
• 摩尔折射率: 109.0571 cm^3
• 极化性: 36.28517 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -4.75
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 3