[3-(1H-indazol-1-yl)propyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 414036
• 分子式: C23H26N6O
• 平均质量: 402.49214
• 单一同位素质量: 402.21680948
• SMILES: c1(nc2n(c1CNCCCn1ncc3c1cccc3)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCCn1ncc3c1cccc3)cccc2)N1CCCC1
• InChI: InChI=1S/C23H26N6O/c30-23(27-12-5-6-13-27)22-20(28-14-4-3-10-21(28)26-22)17-24-11-7-15-29-19-9-2-1-8-18(19)16-25-29/h1-4,8-10,14,16,24H,5-7,11-13,15,17H2
• InChIKey: WGJNTCYEZCXQPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-indazol-1-yl)propyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [3-(indazol-1-yl)propyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 3-(1H-indazol-1-yl)-N-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3070756
• LogD (pH = 7.4): 0.2775967
• Log P: 1.6359582
• 摩尔折射率: 129.2882 cm^3
• 极化性: 45.485706 Å^3
• 极化表面积: 67.46 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: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.14
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7