3-({[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}methyl)-N-butyl-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 357150
• 分子式: C23H29N7O
• 平均质量: 419.52266
• 单一同位素质量: 419.24335858
• SMILES: c1(nc2n(c1CNCCCn1nnc3c1cccc3)cccc2)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNCCCn1nnc3c1cccc3)cccc2)C
• InChI: InChI=1S/C23H29N7O/c1-3-4-14-28(2)23(31)22-20(29-15-8-7-12-21(29)25-22)17-24-13-9-16-30-19-11-6-5-10-18(19)26-27-30/h5-8,10-12,15,24H,3-4,9,13-14,16-17H2,1-2H3
• InChIKey: MPCCCZGGQUOQLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}methyl)-N-butyl-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-({[3-(1,2,3-benzotriazol-1-yl)propyl]amino}methyl)-N-butyl-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-({[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}methyl)-N-butyl-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38412526
• LogD (pH = 7.4): 1.2004182
• Log P: 2.559034
• 摩尔折射率: 133.6058 cm^3
• 极化性: 47.182713 Å^3
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.46
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 8