2-{5-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 567075
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c2n(ncn2)CC2CCCCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)c1ncnn1CC1CCCCC1
• InChI: InChI=1S/C18H21N5O/c24-17-9-5-4-8-14(17)15-10-16(22-21-15)18-19-12-20-23(18)11-13-6-2-1-3-7-13/h4-5,8-10,12-13,24H,1-3,6-7,11H2,(H,21,22)
• InChIKey: YEEIYHHQDONNPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 2-{5-[2-(cyclohexylmethyl)-1,2,4-triazol-3-yl]-1H-pyrazol-3-yl}phenol
• 别名: 2-{5-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.005647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8071585
• LogD (pH = 7.4): 3.7967293
• Log P: 3.8073351
• 摩尔折射率: 115.2921 cm^3
• 极化性: 36.983322 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.49
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4