1-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-3-[3-(pyrrolidin-1-yl)propyl]urea

• ChemBase编号: 384990
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: n1(c2c(cc(NC(=O)NCCCN3CCCC3)cc2)Cl)cncc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)n1cncc1)NCCCN1CCCC1
• InChI: InChI=1S/C17H22ClN5O/c18-15-12-14(4-5-16(15)23-11-7-19-13-23)21-17(24)20-6-3-10-22-8-1-2-9-22/h4-5,7,11-13H,1-3,6,8-10H2,(H2,20,21,24)
• InChIKey: DKMIDUHNQAQGNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-3-[3-(pyrrolidin-1-yl)propyl]urea
• IUPAC传统名: 1-[3-chloro-4-(imidazol-1-yl)phenyl]-3-[3-(pyrrolidin-1-yl)propyl]urea
• 别名: N-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-N'-(3-pyrrolidin-1-ylpropyl)urea

理论计算性质

JChem

• Acid pKa: 14.556784
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.844462
• LogD (pH = 7.4): 0.027145201
• Log P: 1.9526976
• 摩尔折射率: 107.6731 cm^3
• 极化性: 37.15449 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 3.0
• LOG S: -4.3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6