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

• ChemBase编号: 412883
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C17H22N6O/c1-21-7-5-14-13(12-21)16(20-19-14)17(24)23-10-8-22(9-11-23)15-4-2-3-6-18-15/h2-4,6H,5,7-12H2,1H3,(H,19,20)
• InChIKey: VZNVQXWUYWFUEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.895597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6933851
• LogD (pH = 7.4): 0.5394313
• Log P: 0.74888235
• 摩尔折射率: 94.7906 cm^3
• 极化性: 34.54576 Å^3
• 极化表面积: 68.36 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: 1
• Log P: -1.53
• LOG S: -1.58
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 2