3-(1-cyclohexyl-1H-pyrazol-5-yl)-1-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 404975
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(NC(=O)N(Cc2cnccc2)CCOC)n(ncc1)C1CCCCC1
• Canonical SMILES: COCCN(C(=O)Nc1ccnn1C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C19H27N5O2/c1-26-13-12-23(15-16-6-5-10-20-14-16)19(25)22-18-9-11-21-24(18)17-7-3-2-4-8-17/h5-6,9-11,14,17H,2-4,7-8,12-13,15H2,1H3,(H,22,25)
• InChIKey: TUYHDWDHXAMKST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclohexyl-1H-pyrazol-5-yl)-1-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 3-(2-cyclohexylpyrazol-3-yl)-1-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)urea
• 别名: N'-(1-cyclohexyl-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.18842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0287194
• LogD (pH = 7.4): 2.0999992
• Log P: 2.1010096
• 摩尔折射率: 112.0612 cm^3
• 极化性: 38.313633 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 1.94
• LOG S: -2.16
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7