1-[1-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)pyrrolidin-3-yl]-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 486410
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1(nc(cc1C)C)C1CN(Cc2c(OCCn3cncc3)cccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccccc1OCCn1cncc1
• InChI: InChI=1S/C21H27N5O/c1-17-13-18(2)26(23-17)20-7-9-25(15-20)14-19-5-3-4-6-21(19)27-12-11-24-10-8-22-16-24/h3-6,8,10,13,16,20H,7,9,11-12,14-15H2,1-2H3
• InChIKey: VWHVROOQACVXHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)pyrrolidin-3-yl]-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-[1-({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)pyrrolidin-3-yl]-3,5-dimethylpyrazole
• 别名: 1-(1-{2-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-3-pyrrolidinyl)-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.98184806
• LogD (pH = 7.4): 1.2576311
• Log P: 2.1726124
• 摩尔折射率: 118.3046 cm^3
• 极化性: 40.86361 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.79
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7