2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}phenoxymethyl)pyridine

• ChemBase编号: 316073
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(nc(cc1C)C)C1CN(CC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C22H26N4O/c1-17-13-18(2)26(24-17)21-10-12-25(15-21)14-19-6-8-22(9-7-19)27-16-20-5-3-4-11-23-20/h3-9,11,13,21H,10,12,14-16H2,1-2H3
• InChIKey: RMLMGHLHMVPQHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}phenoxymethyl)pyridine
• IUPAC传统名: 2-(4-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}phenoxymethyl)pyridine
• 别名: 2-[(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]methyl}phenoxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.05525333
• LogD (pH = 7.4): 1.8291425
• Log P: 2.8539581
• 摩尔折射率: 118.2976 cm^3
• 极化性: 41.39459 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -1.98
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6