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

• ChemBase编号: 541532
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1Cc2c(n[nH]c2CC1)C(C)C)C
• Canonical SMILES: Cc1cc(N2CCc3c(C2)c(n[nH]3)C(C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H24N6/c1-10(2)17-14-9-23(7-6-15(14)20-21-17)16-8-11(3)19-18-12(4)13(5)22-24(16)18/h8,10H,6-7,9H2,1-5H3,(H,20,21)
• InChIKey: YLENNXHWTRRHEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-7-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 7-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2,3,5-trimethylpyrazolo[1,5-a]pyrimidine
• 别名: 3-isopropyl-5-(2,3,5-trimethylpyrazolo[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: 14.724753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.759619
• LogD (pH = 7.4): 2.7611868
• Log P: 2.7612069
• 摩尔折射率: 107.0701 cm^3
• 极化性: 35.366783 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.26
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 2