3-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}urea

• ChemBase编号: 820080
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(n(ncc1)CC1CCCCC1)NC(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Nc1ccnn1CC1CCCCC1
• InChI: InChI=1S/C19H33N5O2/c25-15-17-8-4-5-12-23(17)13-11-20-19(26)22-18-9-10-21-24(18)14-16-6-2-1-3-7-16/h9-10,16-17,25H,1-8,11-15H2,(H2,20,22,26)
• InChIKey: HDYCNAFQUUCLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}urea
• IUPAC传统名: 3-[2-(cyclohexylmethyl)pyrazol-3-yl]-1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}urea
• 别名: N-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-N'-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.326157
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6885131
• LogD (pH = 7.4): 1.0855056
• Log P: 1.9711968
• 摩尔折射率: 114.5197 cm^3
• 极化性: 39.55447 Å^3
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.42
• LOG S: -4.77
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 7