3-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-1-(4-methylphenyl)urea

• ChemBase编号: 590391
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(n(ccn1)C)CN1CC(CNC(=O)Nc2ccc(cc2)C)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C)NCC1CCN(C1)Cc1nccn1C
• InChI: InChI=1S/C18H25N5O/c1-14-3-5-16(6-4-14)21-18(24)20-11-15-7-9-23(12-15)13-17-19-8-10-22(17)2/h3-6,8,10,15H,7,9,11-13H2,1-2H3,(H2,20,21,24)
• InChIKey: SPNNJEAIXVFBKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-1-(4-methylphenyl)urea
• IUPAC传统名: 3-({1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-1-(4-methylphenyl)urea
• 别名: N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-N'-(4-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.972911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.10815533
• LogD (pH = 7.4): 1.3409022
• Log P: 1.6017487
• 摩尔折射率: 96.896 cm^3
• 极化性: 36.279427 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.12
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5