N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 609885
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C18H24N8O/c1-14-2-3-17-21-15(12-25(17)11-14)10-20-18(27)16-13-26(23-22-16)9-8-24-6-4-19-5-7-24/h2-3,11-13,19H,4-10H2,1H3,(H,20,27)
• InChIKey: DKGLMPGLNPRKRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.558244
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8158162
• LogD (pH = 7.4): -1.7825769
• Log P: 0.06878289
• 摩尔折射率: 114.706 cm^3
• 极化性: 38.57259 Å^3
• 极化表面积: 92.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.06
• 极化表面积: 92.38 Å^2
• 可自由旋转的化学键: 6