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

• ChemBase编号: 223690
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(n(nc1C)C)C)NC(=O)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(C(=O)Nc1c(C)nn(c1C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N5O2/c1-11-16(12(2)23(3)22-11)21-18(25)17(24)19-9-8-13-10-20-15-7-5-4-6-14(13)15/h4-7,10,20H,8-9H2,1-3H3,(H,19,24)(H,21,25)
• InChIKey: XWPFSPSKRXTNEL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279600
• PubChem CID: 49652416

理论计算性质

• Acid pKa: 9.996663
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4572161
• LogD (pH = 7.4): 1.4569192
• Log P: 1.4579717
• 摩尔折射率: 108.5335 cm^3
• 极化性: 36.986076 Å^3
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 5
• 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