1-[1-cyclohexyl-3-(2-methoxyphenoxymethyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase编号: 633111
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(c2n(nc(n2)COc2c(OC)cccc2)C2CCCCC2)(CC1)C(=O)N
• Canonical SMILES: COc1ccccc1OCc1nn(c(n1)C1(CC1)C(=O)N)C1CCCCC1
• InChI: InChI=1S/C20H26N4O3/c1-26-15-9-5-6-10-16(15)27-13-17-22-19(20(11-12-20)18(21)25)24(23-17)14-7-3-2-4-8-14/h5-6,9-10,14H,2-4,7-8,11-13H2,1H3,(H2,21,25)
• InChIKey: HYBGHNQLYWHJHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-cyclohexyl-3-(2-methoxyphenoxymethyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[2-cyclohexyl-5-(2-methoxyphenoxymethyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• 别名: 1-{1-cyclohexyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazol-5-yl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.34496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.078399
• LogD (pH = 7.4): 3.0784032
• Log P: 3.0784032
• 摩尔折射率: 112.0797 cm^3
• 极化性: 38.98924 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.33
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 7