2-(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 840960
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1(nc(cc1C)C)C1CN(Cc2oc(cc2)c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C21H22N4O/c1-15-11-16(2)25(23-15)18-9-10-24(13-18)14-19-7-8-21(26-19)20-6-4-3-5-17(20)12-22/h3-8,11,18H,9-10,13-14H2,1-2H3
• InChIKey: TWIIDOHPLYTUOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04388437
• LogD (pH = 7.4): 1.7987868
• Log P: 2.9069262
• 摩尔折射率: 113.0271 cm^3
• 极化性: 39.84729 Å^3
• 极化表面积: 57.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.63
• 极化表面积: 57.99 Å^2
• 可自由旋转的化学键: 4