N-[3,5-dimethyl-1-(2-methylpropyl)-1H-pyrazol-4-yl]-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanediamide

• ChemBase编号: 224389
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(c(n(nc1C)CC(C)C)C)NC(=O)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C(=O)Nc1c(C)nn(c1C)CC(C)C)c[nH]2
• InChI: InChI=1S/C22H29N5O3/c1-13(2)12-27-15(4)20(14(3)26-27)25-22(29)21(28)23-9-8-16-11-24-19-7-6-17(30-5)10-18(16)19/h6-7,10-11,13,24H,8-9,12H2,1-5H3,(H,23,28)(H,25,29)
• InChIKey: XLPLLULHDAJOLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,5-dimethyl-1-(2-methylpropyl)-1H-pyrazol-4-yl]-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanediamide
• IUPAC传统名: N-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanediamide

登记号

• PubChem SID: 164280299
• PubChem CID: 51052343

理论计算性质

• Acid pKa: 9.994782
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5439034
• LogD (pH = 7.4): 2.5435474
• Log P: 2.5446036
• 摩尔折射率: 128.7409 cm^3
• 极化性: 45.02872 Å^3
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds