N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 625064
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: n1nc2c(n1C)ncc(C(=O)NCc1cc3c(c([nH]c3cc1)C)C)c2
• Canonical SMILES: O=C(c1cnc2c(c1)nnn2C)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H18N6O/c1-10-11(2)21-15-5-4-12(6-14(10)15)8-20-18(25)13-7-16-17(19-9-13)24(3)23-22-16/h4-7,9,21H,8H2,1-3H3,(H,20,25)
• InChIKey: KZRUJKPNPSJALG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.119977
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1852813
• LogD (pH = 7.4): 2.185282
• Log P: 2.185282
• 摩尔折射率: 106.9349 cm^3
• 极化性: 36.971737 Å^3
• 极化表面积: 88.49 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: 2.12
• LOG S: -4.56
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3