1-[(4-methoxyphenyl)methyl]-5-[(1S,2R)-2-(pyrrolidine-1-carbonyl)cyclohexyl]-1H-1,2,4-triazole

• ChemBase编号: 661848
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(ncn1)Cc1ccc(cc1)OC)[C@@H]1[C@H](C(=O)N2CCCC2)CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1ncnc1[C@H]1CCCC[C@H]1C(=O)N1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-17-10-8-16(9-11-17)14-25-20(22-15-23-25)18-6-2-3-7-19(18)21(26)24-12-4-5-13-24/h8-11,15,18-19H,2-7,12-14H2,1H3/t18-,19+/m0/s1
• InChIKey: WOUMLQZWEXQMAY-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-5-[(1S,2R)-2-(pyrrolidine-1-carbonyl)cyclohexyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-5-[(1S,2R)-2-(pyrrolidine-1-carbonyl)cyclohexyl]-1,2,4-triazole
• 别名: 1-(4-methoxybenzyl)-5-[(1S*,2R*)-2-(pyrrolidin-1-ylcarbonyl)cyclohexyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7868307
• LogD (pH = 7.4): 2.7869055
• Log P: 2.7869065
• 摩尔折射率: 116.2507 cm^3
• 极化性: 40.134106 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 2.46
• LOG S: -3.99
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5