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

• ChemBase编号: 421032
• 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)c2ccc(c3nc[nH]n3)cc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C18H20N6O/c1-12-9-13(2)24(22-12)16-7-8-23(10-16)18(25)15-5-3-14(4-6-15)17-19-11-20-21-17/h3-6,9,11,16H,7-8,10H2,1-2H3,(H,19,20,21)
• InChIKey: NASXZPPOQHGMFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.440433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6639796
• LogD (pH = 7.4): 1.6629384
• Log P: 1.6668396
• 摩尔折射率: 118.5026 cm^3
• 极化性: 35.92703 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.33
• LOG S: -2.79
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3