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

• ChemBase编号: 224062
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(c(n(nc1C)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)C)c[nH]2
• InChI: InChI=1S/C19H23N5O3/c1-11-17(12(2)24(3)23-11)22-19(26)18(25)20-8-7-13-10-21-16-6-5-14(27-4)9-15(13)16/h5-6,9-10,21H,7-8H2,1-4H3,(H,20,25)(H,22,26)
• InChIKey: SOCMICORZIDKEH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279972
• PubChem CID: 49652703

理论计算性质

• Acid pKa: 9.996283
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2995449
• LogD (pH = 7.4): 1.299247
• Log P: 1.3003004
• 摩尔折射率: 114.9967 cm^3
• 极化性: 39.50902 Å^3
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 6
• 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