1-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(trimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 694814
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(n(nc1C)C)C)NC(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-13-18(14(2)23(3)22-13)21-19(24)20-16-10-7-11-17(16)25-12-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-12H2,1-3H3,(H2,20,21,24)/t16-,17-/m1/s1
• InChIKey: CXRKUHYXWWAYJJ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(trimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(trimethylpyrazol-4-yl)urea
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-N'-(1,3,5-trimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.389499
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5065408
• LogD (pH = 7.4): 2.5072246
• Log P: 2.507276
• 摩尔折射率: 110.2775 cm^3
• 极化性: 37.20296 Å^3
• 极化表面积: 68.18 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: 2
• Log P: 3.07
• LOG S: -4.32
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5