1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 781850
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C19H26ClN3O/c1-3-4-9-17-21-16(18(20)22-17)12-23-11-10-19(24,13-23)15-8-6-5-7-14(15)2/h5-8,24H,3-4,9-13H2,1-2H3,(H,21,22)
• InChIKey: VKWREQDTDODBJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 10.318238
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6650269
• LogD (pH = 7.4): 3.1284754
• Log P: 3.3292007
• 摩尔折射率: 98.5111 cm^3
• 极化性: 38.30392 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 3.24
• LOG S: -3.5
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6