3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea

• ChemBase编号: 388391
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: n12c(nnc1CCC2)CNC(=O)Nc1n(ncc1)CC1CC=CCC1
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C17H23N7O/c25-17(18-11-16-22-21-15-7-4-10-23(15)16)20-14-8-9-19-24(14)12-13-5-2-1-3-6-13/h1-2,8-9,13H,3-7,10-12H2,(H2,18,20,25)
• InChIKey: HKTYUINPNZYUFR-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-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• IUPAC传统名: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• 别名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.30586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.66262096
• LogD (pH = 7.4): 0.663055
• Log P: 0.663061
• 摩尔折射率: 108.856 cm^3
• 极化性: 35.1976 Å^3
• 极化表面积: 89.66 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: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.87
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5