1-[(diethylcarbamoyl)methyl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 612833
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N(Cc1cnc2n1cccc2)C)CC
• InChI: InChI=1S/C18H23N7O2/c1-4-23(5-2)17(26)13-24-12-15(20-21-24)18(27)22(3)11-14-10-19-16-8-6-7-9-25(14)16/h6-10,12H,4-5,11,13H2,1-3H3
• InChIKey: DDNAAJKFPIXKKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(diethylamino)-2-oxoethyl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.67186415
• LogD (pH = 7.4): -0.058733854
• Log P: -0.033140633
• 摩尔折射率: 113.3841 cm^3
• 极化性: 37.642986 Å^3
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.02
• LOG S: -2.33
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 7