N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 460525
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H20N6O/c1-20-7-5-11-10(9-20)14(19-18-11)15(22)17-13-8-16-12-4-2-3-6-21(12)13/h8H,2-7,9H2,1H3,(H,17,22)(H,18,19)
• InChIKey: MIMFXQKMNOMQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.248445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8408203
• LogD (pH = 7.4): 0.1973187
• Log P: 0.4168833
• 摩尔折射率: 85.7889 cm^3
• 极化性: 31.160355 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -2.95
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 2