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

• ChemBase编号: 854608
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n12c(cc(nc1cc(n2)C)C(C)C)N1Cc2c([nH]nc2CC)CC1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)c1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C18H24N6/c1-5-14-13-10-23(7-6-15(13)21-20-14)18-9-16(11(2)3)19-17-8-12(4)22-24(17)18/h8-9,11H,5-7,10H2,1-4H3,(H,20,21)
• InChIKey: WAXSFOWNZSXSJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.786307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9463348
• LogD (pH = 7.4): 2.948296
• Log P: 2.9483213
• 摩尔折射率: 106.6558 cm^3
• 极化性: 35.446396 Å^3
• 极化表面积: 62.11 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: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.32
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 3