3-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-1-ethyl-1-(oxan-4-ylmethyl)urea

• ChemBase编号: 585831
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(NC(=O)N(CC2CCOCC2)CC)n(ncc1)CC1CCCCC1
• Canonical SMILES: CCN(C(=O)Nc1ccnn1CC1CCCCC1)CC1CCOCC1
• InChI: InChI=1S/C19H32N4O2/c1-2-22(14-17-9-12-25-13-10-17)19(24)21-18-8-11-20-23(18)15-16-6-4-3-5-7-16/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,21,24)
• InChIKey: SSIVZNYUJGEUAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-1-ethyl-1-(oxan-4-ylmethyl)urea
• IUPAC传统名: 3-[2-(cyclohexylmethyl)pyrazol-3-yl]-1-ethyl-1-(oxan-4-ylmethyl)urea
• 别名: N'-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-N-ethyl-N-(tetrahydro-2H-pyran-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.23923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7347257
• LogD (pH = 7.4): 2.7347906
• Log P: 2.734792
• 摩尔折射率: 111.3349 cm^3
• 极化性: 38.097355 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.16
• LOG S: -4.44
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6