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

• ChemBase编号: 857649
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1n(ncc1)CC1CC=CCC1)C
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H27N7O/c1-14-21-15(2)24(23-14)12-6-10-19-18(26)22-17-9-11-20-25(17)13-16-7-4-3-5-8-16/h3-4,9,11,16H,5-8,10,12-13H2,1-2H3,(H2,19,22,26)
• InChIKey: UBAIALJCYCCGIT-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-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]urea
• IUPAC传统名: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]urea
• 别名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N'-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.338031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5885749
• LogD (pH = 7.4): 1.5895782
• Log P: 1.5895914
• 摩尔折射率: 125.6097 cm^3
• 极化性: 37.744682 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: 1.89
• LOG S: -3.42
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7