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

• ChemBase编号: 467427
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(=O)(Nc1c(OC)cccc1)NCC1CN(Cc2ncc[nH]2)CC1
• Canonical SMILES: COc1ccccc1NC(=O)NCC1CCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C17H23N5O2/c1-24-15-5-3-2-4-14(15)21-17(23)20-10-13-6-9-22(11-13)12-16-18-7-8-19-16/h2-5,7-8,13H,6,9-12H2,1H3,(H,18,19)(H2,20,21,23)
• InChIKey: AJLHGDOLAUWEOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.906805
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8276575
• LogD (pH = 7.4): 0.50549763
• Log P: 0.70697993
• 摩尔折射率: 93.4213 cm^3
• 极化性: 35.282055 Å^3
• 极化表面积: 82.28 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: 4
• 质子供体: 3
• Log P: 0.99
• LOG S: -2.45
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 6