1-(2-cyclohexylethyl)-4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole

• ChemBase编号: 508676
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCC2)nnn(c1)CCC1CCCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1nnn(c1)CCC1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c1-28-19-10-5-9-18(15-19)21-11-6-13-26(21)22(27)20-16-25(24-23-20)14-12-17-7-3-2-4-8-17/h5,9-10,15-17,21H,2-4,6-8,11-14H2,1H3
• InChIKey: ACPOGSLSPDAKLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.217337
• LogD (pH = 7.4): 4.2173376
• Log P: 4.2173376
• 摩尔折射率: 120.5282 cm^3
• 极化性: 41.774273 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 4.3
• LOG S: -5.53
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5