N,N-dimethyl-5-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 480834
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c2c([nH]n1)CCN(C2)C(=O)Cc1n2c(nc1)c(ccc2)C)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(=O)N(C)C)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C19H22N6O2/c1-12-5-4-7-25-13(10-20-18(12)25)9-16(26)24-8-6-15-14(11-24)17(22-21-15)19(27)23(2)3/h4-5,7,10H,6,8-9,11H2,1-3H3,(H,21,22)
• InChIKey: GRGFPVJKIUSHPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.317272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87946206
• LogD (pH = 7.4): -0.13699083
• Log P: -0.085182235
• 摩尔折射率: 103.8756 cm^3
• 极化性: 37.693302 Å^3
• 极化表面积: 86.6 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: 1
• Log P: -0.95
• LOG S: -2.37
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 3