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

• ChemBase编号: 381081
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1nc2c(n1C)ncc(C(=O)N(CCc1ccccc1)C1CCN(CC1)C)c2
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnc2c(c1)nnn2C)CCc1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-25-11-9-18(10-12-25)27(13-8-16-6-4-3-5-7-16)21(28)17-14-19-20(22-15-17)26(2)24-23-19/h3-7,14-15,18H,8-13H2,1-2H3
• InChIKey: MUCQNVWYARJASZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.897653
• LogD (pH = 7.4): 0.8648837
• Log P: 1.9126807
• 摩尔折射率: 120.7603 cm^3
• 极化性: 41.9367 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.51
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5