3-(propan-2-yl)-5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 650380
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nn2c(c1)CNCC2)C(C)C
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)Cc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C16H24N6/c1-11(2)16-14-10-21(5-3-15(14)18-19-16)9-12-7-13-8-17-4-6-22(13)20-12/h7,11,17H,3-6,8-10H2,1-2H3,(H,18,19)
• InChIKey: BNUSQJNXUCVIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-isopropyl-5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-isopropyl-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.730849
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7349727
• LogD (pH = 7.4): 0.28810367
• Log P: 0.8655371
• 摩尔折射率: 99.5288 cm^3
• 极化性: 33.29812 Å^3
• 极化表面积: 61.77 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: 2
• Log P: 0.03
• LOG S: -1.72
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3