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

• ChemBase编号: 392070
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(n(ncc1)CC1CC=CCC1)NC(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1ccnn1CC1CCC=CC1
• InChI: InChI=1S/C17H25N7O/c1-2-10-23-13-19-22-16(23)11-18-17(25)21-15-8-9-20-24(15)12-14-6-4-3-5-7-14/h3-4,8-9,13-14H,2,5-7,10-12H2,1H3,(H2,18,21,25)
• InChIKey: GSWCQBJMZHJCHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.1923208
• Log P: 1.1923237
• 摩尔折射率: 110.7926 cm^3
• 极化性: 35.992332 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
• Acid pKa: 13.30586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1921388

Provided by Chembridge

• Log P: 2.31
• LOG S: -3.68
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2