1-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 378370
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1cccnc1)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H24N8O/c1-26-17(10-16(25-26)14-6-5-9-20-11-14)23-19(28)21-12-18-24-22-13-27(18)15-7-3-2-4-8-15/h5-6,9-11,13,15H,2-4,7-8,12H2,1H3,(H2,21,23,28)
• InChIKey: STECPNAZSYWLET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3-[2-methyl-5-(pyridin-3-yl)pyrazol-3-yl]urea
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-N'-(1-methyl-3-pyridin-3-yl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.239521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1569427
• LogD (pH = 7.4): 1.1750678
• Log P: 1.1753055
• 摩尔折射率: 118.2799 cm^3
• 极化性: 40.740723 Å^3
• 极化表面积: 102.55 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: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.44
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5