{1-ethyl-5-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 821710
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n12c(cc(nc1cc(n2)C)C(C)C)N1Cc2c(n(nc2CO)CC)CC1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1cc(nc2n1nc(c2)C)C(C)C)CC
• InChI: InChI=1S/C19H26N6O/c1-5-24-17-6-7-23(10-14(17)16(11-26)22-24)19-9-15(12(2)3)20-18-8-13(4)21-25(18)19/h8-9,12,26H,5-7,10-11H2,1-4H3
• InChIKey: GGFQPHHIOCPOCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-ethyl-5-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: (1-ethyl-5-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: [1-ethyl-5-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.011153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9106252
• LogD (pH = 7.4): 1.9110162
• Log P: 1.9110214
• 摩尔折射率: 123.6957 cm^3
• 极化性: 37.913017 Å^3
• 极化表面积: 71.48 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: 1
• Log P: 1.53
• LOG S: -3.09
• 极化表面积: 71.48 Å^2
• 可自由旋转的化学键: 4