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

• ChemBase编号: 519533
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1(nc(cc1C)C)C1CN(Cc2nnn(c2)c2ccccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H22N6/c1-14-10-15(2)24(20-14)18-8-9-22(13-18)11-16-12-23(21-19-16)17-6-4-3-5-7-17/h3-7,10,12,18H,8-9,11,13H2,1-2H3
• InChIKey: LFTJXGHDDZSABE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.78236103
• LogD (pH = 7.4): 2.0871923
• Log P: 2.2097714
• 摩尔折射率: 106.0974 cm^3
• 极化性: 36.378613 Å^3
• 极化表面积: 51.77 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: 2.36
• LOG S: -2.56
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4