N,N-dimethyl-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 587693
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2c([nH]n1)CCN(C2)Cc1c(n[nH]c1)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CN(CC2)Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C19H22N6O/c1-24(2)19(26)18-15-12-25(9-8-16(15)21-23-18)11-14-10-20-22-17(14)13-6-4-3-5-7-13/h3-7,10H,8-9,11-12H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: VCWACIRHTHNNCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.943306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06763115
• LogD (pH = 7.4): 1.5100645
• Log P: 1.6955903
• 摩尔折射率: 103.1496 cm^3
• 极化性: 39.0894 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.74
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4