3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-[1-(1H-indol-2-yl)ethyl]-1-methylurea

• ChemBase编号: 680423
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(NC(=O)N(C(c2[nH]c3c(c2)cccc3)C)C)c(c(nn1C)CC)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)N(C(c1cc2c([nH]1)cccc2)C)C)C
• InChI: InChI=1S/C19H25N5O/c1-6-15-12(2)18(24(5)22-15)21-19(25)23(4)13(3)17-11-14-9-7-8-10-16(14)20-17/h7-11,13,20H,6H2,1-5H3,(H,21,25)
• InChIKey: ZJITYMLVBQRJRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.791824
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3466544
• LogD (pH = 7.4): 3.3470473
• Log P: 3.3470526
• 摩尔折射率: 111.8028 cm^3
• 极化性: 38.76336 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 4