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

• ChemBase编号: 836621
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1Cc2c(n[nH]c2CC1)C(C)C
• Canonical SMILES: O=C(c1cccc2n1ncc2)N1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C17H19N5O/c1-11(2)16-13-10-21(9-7-14(13)19-20-16)17(23)15-5-3-4-12-6-8-18-22(12)15/h3-6,8,11H,7,9-10H2,1-2H3,(H,19,20)
• InChIKey: KIBFBPHDMUMDKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8553731
• LogD (pH = 7.4): 1.8559072
• Log P: 1.8559141
• 摩尔折射率: 100.1176 cm^3
• 极化性: 33.424835 Å^3
• 极化表面积: 66.29 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: 1.22
• LOG S: -2.5
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2