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

• ChemBase编号: 749350
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c12c(cnn1cc(cn2)CN1C(Cn2nccc2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1cnn2c1ncc(c2)CN1CCCC1Cn1cccn1
• InChI: InChI=1S/C21H22N6/c1-2-6-18(7-3-1)20-13-24-27-15-17(12-22-21(20)27)14-25-10-4-8-19(25)16-26-11-5-9-23-26/h1-3,5-7,9,11-13,15,19H,4,8,10,14,16H2
• InChIKey: OHSYFGXUFRKEMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]methyl}-1H-pyrazole
• IUPAC传统名: 1-{[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]methyl}pyrazole
• 别名: 3-phenyl-6-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27176327
• LogD (pH = 7.4): 2.04568
• Log P: 2.9367402
• 摩尔折射率: 127.6561 cm^3
• 极化性: 41.53276 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.81
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5