N-[1-(furan-2-carbonyl)piperidin-4-yl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 780086
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)NC1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NC1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C18H23N5O3/c1-22-7-6-14-13(11-22)16(21-20-14)17(24)19-12-4-8-23(9-5-12)18(25)15-3-2-10-26-15/h2-3,10,12H,4-9,11H2,1H3,(H,19,24)(H,20,21)
• InChIKey: RPCAFQXOLODHFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-carbonyl)piperidin-4-yl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(furan-2-carbonyl)piperidin-4-yl]-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-[1-(2-furoyl)piperidin-4-yl]-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.01411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.069393
• LogD (pH = 7.4): -0.6200779
• Log P: -0.5132165
• 摩尔折射率: 97.9724 cm^3
• 极化性: 35.910637 Å^3
• 极化表面积: 94.47 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: 5
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.23
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 3