5-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazole

• ChemBase编号: 560345
• 分子式: C21H28ClN3O3S
• 平均质量: 437.98332
• 单一同位素质量: 437.15399045
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CC(c2cc(Cl)ccc2)CC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCC(C1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H28ClN3O3S/c1-28-10-9-25-20(12-23-21(25)29(26,27)15-16-5-6-16)14-24-8-7-18(13-24)17-3-2-4-19(22)11-17/h2-4,11-12,16,18H,5-10,13-15H2,1H3
• InChIKey: CUNPIBOFSMERHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazole
• IUPAC传统名: 5-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)imidazole
• 别名: 5-{[3-(3-chlorophenyl)-1-pyrrolidinyl]methyl}-2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.352708
• LogD (pH = 7.4): 2.8469076
• Log P: 2.8588183
• 摩尔折射率: 115.6215 cm^3
• 极化性: 45.48275 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.26
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8