1-[1-(cyclohex-1-en-1-yl)ethyl]-3-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

• ChemBase编号: 483120
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(c2cc(NC(=O)NC(C3=CCCCC3)C)c(cc2)C)cnnc1
• Canonical SMILES: O=C(Nc1cc(ccc1C)n1cnnc1)NC(C1=CCCCC1)C
• InChI: InChI=1S/C18H23N5O/c1-13-8-9-16(23-11-19-20-12-23)10-17(13)22-18(24)21-14(2)15-6-4-3-5-7-15/h6,8-12,14H,3-5,7H2,1-2H3,(H2,21,22,24)
• InChIKey: LDSHKGAWTWKHCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4674225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6203177
• LogD (pH = 7.4): 2.6204515
• Log P: 2.6204536
• 摩尔折射率: 108.637 cm^3
• 极化性: 36.23058 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.56
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4