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

• ChemBase编号: 697365
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: c1(n(ncc1)Cc1sccc1)NC(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1ccnn1Cc1cccs1
• InChI: InChI=1S/C15H19N7OS/c1-2-7-21-11-17-20-14(21)9-16-15(23)19-13-5-6-18-22(13)10-12-4-3-8-24-12/h3-6,8,11H,2,7,9-10H2,1H3,(H2,16,19,23)
• InChIKey: IHNXKUYWOUZPJG-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-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea
• 别名: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-N'-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.268887
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0771384
• LogD (pH = 7.4): 1.0773138
• Log P: 1.0773165
• 摩尔折射率: 105.4335 cm^3
• 极化性: 34.208225 Å^3
• 极化表面积: 89.66 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: 2
• Log P: 1.4
• LOG S: -2.91
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7