{[5-(1-{imidazo[1,2-a]pyridine-3-carbonyl}piperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine

• ChemBase编号: 680237
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1CCC(c2n(c(nn2)CN(C)C)C)CC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cnc2n1cccc2)C
• InChI: InChI=1S/C19H25N7O/c1-23(2)13-17-21-22-18(24(17)3)14-7-10-25(11-8-14)19(27)15-12-20-16-6-4-5-9-26(15)16/h4-6,9,12,14H,7-8,10-11,13H2,1-3H3
• InChIKey: WZOFIRVZDATJLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1-{imidazo[1,2-a]pyridine-3-carbonyl}piperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[5-(1-{imidazo[1,2-a]pyridine-3-carbonyl}piperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: ({5-[1-(imidazo[1,2-a]pyridin-3-ylcarbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.591124
• LogD (pH = 7.4): -0.52286613
• Log P: -0.47037253
• 摩尔折射率: 106.86 cm^3
• 极化性: 38.957058 Å^3
• 极化表面积: 71.56 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: 5
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.33
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 4