1-[3-(cyclopentyloxy)phenyl]-3-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]urea

• ChemBase编号: 531919
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(cnc1)CNC(=O)Nc1cc(OC2CCCC2)ccc1)C1CC1
• Canonical SMILES: O=C(Nc1cccc(c1)OC1CCCC1)NCc1cncn1C1CC1
• InChI: InChI=1S/C19H24N4O2/c24-19(21-12-16-11-20-13-23(16)15-8-9-15)22-14-4-3-7-18(10-14)25-17-5-1-2-6-17/h3-4,7,10-11,13,15,17H,1-2,5-6,8-9,12H2,(H2,21,22,24)
• InChIKey: WUBKUVORILTHEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopentyloxy)phenyl]-3-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]urea
• IUPAC传统名: 1-[3-(cyclopentyloxy)phenyl]-3-[(3-cyclopropylimidazol-4-yl)methyl]urea
• 别名: N-[3-(cyclopentyloxy)phenyl]-N'-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.120441
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0437639
• LogD (pH = 7.4): 2.4826643
• Log P: 2.5133622
• 摩尔折射率: 96.9236 cm^3
• 极化性: 36.623764 Å^3
• 极化表面积: 68.18 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: 2.53
• LOG S: -3.84
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6