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

• ChemBase编号: 347887
• 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)NCCn1c(ncc1)CC)c2)C)CC
• Canonical SMILES: CCn1c(C)cc2c1ccc(c2)NC(=O)NCCn1ccnc1CC
• InChI: InChI=1S/C19H25N5O/c1-4-18-20-8-10-23(18)11-9-21-19(25)22-16-6-7-17-15(13-16)12-14(3)24(17)5-2/h6-8,10,12-13H,4-5,9,11H2,1-3H3,(H2,21,22,25)
• InChIKey: KMMWBWMDVKCLJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.344395
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7174424
• LogD (pH = 7.4): 2.5154986
• Log P: 2.7104216
• 摩尔折射率: 101.384 cm^3
• 极化性: 38.769127 Å^3
• 极化表面积: 63.88 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: 2
• Log P: 2.91
• LOG S: -4.16
• 极化表面积: 63.88 Å^2
• 可自由旋转的化学键: 6