5-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 531916
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: n12c(cc(nc1cc(n2)C)c1ccccc1)N1Cc2c(n[nH]c2CC1)C(=O)N
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCc2c(C1)c(n[nH]2)C(=O)N)c1ccccc1
• InChI: InChI=1S/C20H19N7O/c1-12-9-17-22-16(13-5-3-2-4-6-13)10-18(27(17)25-12)26-8-7-15-14(11-26)19(20(21)28)24-23-15/h2-6,9-10H,7-8,11H2,1H3,(H2,21,28)(H,23,24)
• InChIKey: VAQZLEMFXKWHSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.145317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0106728
• LogD (pH = 7.4): 2.003539
• Log P: 2.0110893
• 摩尔折射率: 117.1151 cm^3
• 极化性: 40.189106 Å^3
• 极化表面积: 105.2 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: 1.58
• LOG S: -3.27
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 3