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

• ChemBase编号: 840869
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C(=O)(NCC1CN(Cc2ncc[nH]2)CC1)NCc1cc(ccc1)C
• Canonical SMILES: O=C(NCc1cccc(c1)C)NCC1CCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H25N5O/c1-14-3-2-4-15(9-14)10-21-18(24)22-11-16-5-8-23(12-16)13-17-19-6-7-20-17/h2-4,6-7,9,16H,5,8,10-13H2,1H3,(H,19,20)(H2,21,22,24)
• InChIKey: WBAWCIWCLAHAFQ-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-[(3-methylphenyl)methyl]urea
• IUPAC传统名: 3-{[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-1-[(3-methylphenyl)methyl]urea
• 别名: N-{[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-N'-(3-methylbenzyl)urea

理论计算性质

JChem

• Acid pKa: 12.61668
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.44966024
• LogD (pH = 7.4): 0.88350517
• Log P: 1.0849773
• 摩尔折射率: 95.0535 cm^3
• 极化性: 36.370472 Å^3
• 极化表面积: 73.05 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: 3
• 质子供体: 3
• Log P: 1.21
• LOG S: -2.62
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6