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

• ChemBase编号: 822285
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2c(n3ncnc3)cccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C18H20N6O/c1-13-9-14(2)24(21-13)15-7-8-22(10-15)18(25)16-5-3-4-6-17(16)23-12-19-11-20-23/h3-6,9,11-12,15H,7-8,10H2,1-2H3
• InChIKey: OTFZURXUJOKWNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.176386
• LogD (pH = 7.4): 1.1792152
• Log P: 1.1792514
• 摩尔折射率: 107.7658 cm^3
• 极化性: 35.925873 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.1
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3