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

• ChemBase编号: 790235
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(c1c(c(NC(=O)NCCCc2ncc[nH]2)ccc1)C)N1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)N1CCCC1)NCCCc1ncc[nH]1
• InChI: InChI=1S/C19H25N5O2/c1-14-15(18(25)24-12-2-3-13-24)6-4-7-16(14)23-19(26)22-9-5-8-17-20-10-11-21-17/h4,6-7,10-11H,2-3,5,8-9,12-13H2,1H3,(H,20,21)(H2,22,23,26)
• InChIKey: ICAGNHYOXXPIPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.846993
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.7212206
• LogD (pH = 7.4): 1.469859
• Log P: 1.5231415
• 摩尔折射率: 102.2972 cm^3
• 极化性: 37.68328 Å^3
• 极化表面积: 90.12 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: 3
• 质子供体: 3
• Log P: 0.51
• LOG S: -2.23
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6