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

• ChemBase编号: 371087
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: n1c(c[nH]c1)CN1CC(CNC(=O)NCc2ccc(Cl)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)Cl)NCC1CCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H22ClN5O/c18-15-3-1-13(2-4-15)7-20-17(24)21-8-14-5-6-23(10-14)11-16-9-19-12-22-16/h1-4,9,12,14H,5-8,10-11H2,(H,19,22)(H2,20,21,24)
• InChIKey: YKLCPKAFMFBWDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.88411
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7884079
• LogD (pH = 7.4): 0.7467118
• Log P: 1.183906
• 摩尔折射率: 94.9679 cm^3
• 极化性: 36.48188 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: 0.84
• LOG S: -2.45
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6