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

• ChemBase编号: 402785
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c(N2CCCC2)cccc1NC(=O)NCCCn1cncc1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)N1CCCC1)NCCCn1cncc1
• InChI: InChI=1S/C18H25N5O/c1-15-16(6-4-7-17(15)23-11-2-3-12-23)21-18(24)20-8-5-10-22-13-9-19-14-22/h4,6-7,9,13-14H,2-3,5,8,10-12H2,1H3,(H2,20,21,24)
• InChIKey: OJGFTZMNTGLOAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.666799
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5074314
• LogD (pH = 7.4): 2.0258334
• Log P: 2.095236
• 摩尔折射率: 98.3111 cm^3
• 极化性: 35.975796 Å^3
• 极化表面积: 62.19 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: 2.21
• LOG S: -3.48
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6