1-(cyclohexylmethyl)-4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole

• ChemBase编号: 700819
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1nnn(c1)CC1CCCCC1)OC
• InChI: InChI=1S/C22H30N4O3/c1-28-18-8-9-21(29-2)19(12-18)17-10-11-25(14-17)22(27)20-15-26(24-23-20)13-16-6-4-3-5-7-16/h8-9,12,15-17H,3-7,10-11,13-14H2,1-2H3
• InChIKey: JUMSZCRVJPFRQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-(cyclohexylmethyl)-4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1,2,3-triazole
• 别名: 1-(cyclohexylmethyl)-4-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4075878
• LogD (pH = 7.4): 3.4075878
• Log P: 3.4075878
• 摩尔折射率: 122.5972 cm^3
• 极化性: 42.4655 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.93
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4