3-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea

• ChemBase编号: 514700
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(N1CCCC1)c1cc(c(NC(=O)NCCCn2c(ncc2)CC)cc1)C
• Canonical SMILES: CCc1nccn1CCCNC(=O)Nc1ccc(cc1C)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29N5O2/c1-3-19-22-10-14-25(19)13-6-9-23-21(28)24-18-8-7-17(15-16(18)2)20(27)26-11-4-5-12-26/h7-8,10,14-15H,3-6,9,11-13H2,1-2H3,(H2,23,24,28)
• InChIKey: KTOGCSPGCLNDIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-[3-(2-ethylimidazol-1-yl)propyl]-1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N'-[2-methyl-4-(pyrrolidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.099714
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1143126
• LogD (pH = 7.4): 1.9107594
• Log P: 2.1087852
• 摩尔折射率: 111.8219 cm^3
• 极化性: 41.281372 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.17
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7