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

• ChemBase编号: 368925
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(c2c([nH]n1)CCN(C2)C(=O)CCCN1CCCCC1)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(=O)N(C)C)CCCN1CCCCC1
• InChI: InChI=1S/C18H29N5O2/c1-21(2)18(25)17-14-13-23(12-8-15(14)19-20-17)16(24)7-6-11-22-9-4-3-5-10-22/h3-13H2,1-2H3,(H,19,20)
• InChIKey: XICKEHDZQYFFQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.365855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2245214
• LogD (pH = 7.4): -1.8540264
• Log P: -0.13241334
• 摩尔折射率: 99.382 cm^3
• 极化性: 37.053036 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.5
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5