1-(3-methyl-4-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}phenyl)-1H-pyrazole

• ChemBase编号: 732689
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(nn2c(c1)CN(Cc1c(cc(n3nccc3)cc1)C)CC2)C(=O)N1CCCC1
• Canonical SMILES: Cc1cc(ccc1CN1CCn2c(C1)cc(n2)C(=O)N1CCCC1)n1cccn1
• InChI: InChI=1S/C22H26N6O/c1-17-13-19(27-10-4-7-23-27)6-5-18(17)15-25-11-12-28-20(16-25)14-21(24-28)22(29)26-8-2-3-9-26/h4-7,10,13-14H,2-3,8-9,11-12,15-16H2,1H3
• InChIKey: MGXONGXGKGLANG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-4-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}phenyl)-1H-pyrazole
• IUPAC传统名: 1-(3-methyl-4-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}phenyl)pyrazole
• 别名: 5-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7785944
• LogD (pH = 7.4): 2.4813159
• Log P: 2.504332
• 摩尔折射率: 125.4689 cm^3
• 极化性: 43.12701 Å^3
• 极化表面积: 59.19 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: 2.13
• LOG S: -3.87
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4