1-[3-(cyclopentyloxy)phenyl]-3-(1H-pyrazol-3-ylmethyl)urea

• ChemBase编号: 702118
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c(cc[nH]1)CNC(=O)Nc1cc(OC2CCCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)OC1CCCC1)NCc1n[nH]cc1
• InChI: InChI=1S/C16H20N4O2/c21-16(17-11-13-8-9-18-20-13)19-12-4-3-7-15(10-12)22-14-5-1-2-6-14/h3-4,7-10,14H,1-2,5-6,11H2,(H,18,20)(H2,17,19,21)
• InChIKey: LENSKMXMEZJOGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopentyloxy)phenyl]-3-(1H-pyrazol-3-ylmethyl)urea
• IUPAC传统名: 1-[3-(cyclopentyloxy)phenyl]-3-(1H-pyrazol-3-ylmethyl)urea
• 别名: N-[3-(cyclopentyloxy)phenyl]-N'-(1H-pyrazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.083309
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4081876
• LogD (pH = 7.4): 2.4082446
• Log P: 2.4082463
• 摩尔折射率: 85.1486 cm^3
• 极化性: 31.90665 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.69
• LOG S: -3.69
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5