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

• ChemBase编号: 755715
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c1(n(ncc1)Cc1cnccc1)NC(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1ccnn1Cc1cccnc1
• InChI: InChI=1S/C16H20N8O/c1-2-8-23-12-19-22-15(23)10-18-16(25)21-14-5-7-20-24(14)11-13-4-3-6-17-9-13/h3-7,9,12H,2,8,10-11H2,1H3,(H2,18,21,25)
• InChIKey: SVRCRNAVWOYXKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.273743
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19279833
• LogD (pH = 7.4): -0.055396963
• Log P: -0.053237226
• 摩尔折射率: 106.3867 cm^3
• 极化性: 34.6253 Å^3
• 极化表面积: 102.55 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: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -1.89
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 7