1-ethyl-3-(1-ethyl-2-methyl-1H-indol-5-yl)-1-[2-(1H-pyrazol-1-yl)ethyl]urea

• ChemBase编号: 731196
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(c(cc2c1ccc(NC(=O)N(CCn1nccc1)CC)c2)C)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc2c(c1)cc(n2CC)C)CCn1cccn1
• InChI: InChI=1S/C19H25N5O/c1-4-22(11-12-23-10-6-9-20-23)19(25)21-17-7-8-18-16(14-17)13-15(3)24(18)5-2/h6-10,13-14H,4-5,11-12H2,1-3H3,(H,21,25)
• InChIKey: OUTCAUJINQLTMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(1-ethyl-2-methyl-1H-indol-5-yl)-1-[2-(1H-pyrazol-1-yl)ethyl]urea
• IUPAC传统名: 1-ethyl-3-(1-ethyl-2-methylindol-5-yl)-1-[2-(pyrazol-1-yl)ethyl]urea
• 别名: N-ethyl-N'-(1-ethyl-2-methyl-1H-indol-5-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.189031
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7898264
• LogD (pH = 7.4): 2.7899566
• Log P: 2.789959
• 摩尔折射率: 113.0136 cm^3
• 极化性: 38.842384 Å^3
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.3
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 6