N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 773994
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: n12c(cc(n1)CNC(=O)CCc1n[nH]c3c1CCCC3)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CCc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C21H32N6O/c1-15(2)13-26-9-10-27-17(14-26)11-16(25-27)12-22-21(28)8-7-20-18-5-3-4-6-19(18)23-24-20/h11,15H,3-10,12-14H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: LFDWLDMOLUIPAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.143081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47319427
• LogD (pH = 7.4): 1.2952925
• Log P: 2.0347252
• 摩尔折射率: 122.652 cm^3
• 极化性: 42.197018 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.35
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7