1-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(1-cyclopentyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 706971
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-21(24-20-13-14-22-25(20)17-9-4-5-10-17)23-18-11-6-12-19(18)27-15-16-7-2-1-3-8-16/h1-3,7-8,13-14,17-19H,4-6,9-12,15H2,(H2,23,24,26)/t18-,19-/m1/s1
• InChIKey: VNQJSYMRQZMYAG-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(1-cyclopentyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(2-cyclopentylpyrazol-3-yl)urea
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-N'-(1-cyclopentyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.289825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.620275
• LogD (pH = 7.4): 3.6203363
• Log P: 3.6203375
• 摩尔折射率: 116.2028 cm^3
• 极化性: 40.314747 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: 3.88
• LOG S: -5.2
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6