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

• ChemBase编号: 753495
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)Nc2ccc(cc2)C)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C)NCC1CCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H25N5O/c1-13-3-5-16(6-4-13)22-18(24)20-9-15-7-8-23(11-15)12-17-10-19-14(2)21-17/h3-6,10,15H,7-9,11-12H2,1-2H3,(H,19,21)(H2,20,22,24)
• InChIKey: RYWKLQOOASUWGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.33037
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.5776173
• LogD (pH = 7.4): 1.0005856
• Log P: 1.5094428
• 摩尔折射率: 96.5908 cm^3
• 极化性: 36.28213 Å^3
• 极化表面积: 73.05 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: 3
• Log P: 0.84
• LOG S: -2.31
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5