3-methyl-5-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]-1H-1,2,4-triazole

• ChemBase编号: 374885
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c12c(cnn1cc(cn2)CN1C(c2nc(n[nH]2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C20H21N7/c1-14-23-19(25-24-14)18-8-5-9-26(18)12-15-10-21-20-17(11-22-27(20)13-15)16-6-3-2-4-7-16/h2-4,6-7,10-11,13,18H,5,8-9,12H2,1H3,(H,23,24,25)
• InChIKey: FXAWSLGYODUZRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
• 别名: 6-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-3-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 极化性: 40.629227 Å^3
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.360721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2063072
• LogD (pH = 7.4): 2.88376
• Log P: 2.9520533
• 摩尔折射率: 116.1643 cm^3

Provided by Chembridge

• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.34