1-(2-cyclopropylphenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

• ChemBase编号: 475213
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: C(=O)(Nc1c(C2CC2)cccc1)NCCC1N(CCC1)C
• Canonical SMILES: O=C(Nc1ccccc1C1CC1)NCCC1CCCN1C
• InChI: InChI=1S/C17H25N3O/c1-20-12-4-5-14(20)10-11-18-17(21)19-16-7-3-2-6-15(16)13-8-9-13/h2-3,6-7,13-14H,4-5,8-12H2,1H3,(H2,18,19,21)
• InChIKey: IMLLOLSWSSMFGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopropylphenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• IUPAC传统名: 1-(2-cyclopropylphenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• 别名: N-(2-cyclopropylphenyl)-N'-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.603043
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.9006469
• LogD (pH = 7.4): 0.5242429
• Log P: 2.4265387
• 摩尔折射率: 86.9787 cm^3
• 极化性: 32.909763 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.82
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5