2-(4-{[1-(prop-2-yn-1-yl)-1H-indol-3-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 621213
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(cn(c2c1cccc2)CC#C)CN1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: C#CCn1cc(c2c1cccc2)CN1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C22H23N5O/c1-2-10-27-16-17(18-6-3-4-8-20(18)27)15-25-11-13-26(14-12-25)22-19(21(23)28)7-5-9-24-22/h1,3-9,16H,10-15H2,(H2,23,28)
• InChIKey: SBYBYFIGIOZVDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(prop-2-yn-1-yl)-1H-indol-3-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-{[1-(prop-2-yn-1-yl)indol-3-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• 别名: 2-{4-[(1-prop-2-yn-1-yl-1H-indol-3-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.025960438
• LogD (pH = 7.4): 1.7908199
• Log P: 2.4308288
• 摩尔折射率: 111.9477 cm^3
• 极化性: 42.643654 Å^3
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.69
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 6