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

• ChemBase编号: 536075
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(n(ncc1)CC1CC=CCC1)NC(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C20H23N7O/c28-20(22-12-17-8-4-5-9-18(17)27-15-21-14-24-27)25-19-10-11-23-26(19)13-16-6-2-1-3-7-16/h1-2,4-5,8-11,14-16H,3,6-7,12-13H2,(H2,22,25,28)
• InChIKey: KZDUKRJUQHCKJL-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-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}urea
• IUPAC传统名: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}urea
• 别名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N'-[2-(1H-1,2,4-triazol-1-yl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 13.317415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4942076
• LogD (pH = 7.4): 2.4943688
• Log P: 2.4943714
• 摩尔折射率: 121.6611 cm^3
• 极化性: 40.77978 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.36
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6