N-{imidazo[1,2-a]pyridin-2-ylmethyl}-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 489643
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCc1nc2n(c1)cccc2
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C16H18N6O/c1-21-7-5-13-12(10-21)15(20-19-13)16(23)17-8-11-9-22-6-3-2-4-14(22)18-11/h2-4,6,9H,5,7-8,10H2,1H3,(H,17,23)(H,19,20)
• InChIKey: KQYQWQAKZCFISV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.001221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1808932
• LogD (pH = 7.4): -0.2100323
• Log P: -0.093415625
• 摩尔折射率: 89.1575 cm^3
• 极化性: 32.464092 Å^3
• 极化表面积: 78.32 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: -0.5
• LOG S: -2.35
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 3