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

• ChemBase编号: 818184
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC(N2CCCC2)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C17H27N5O/c1-20-10-6-15-14(12-20)16(19-18-15)17(23)22-9-4-5-13(11-22)21-7-2-3-8-21/h13H,2-12H2,1H3,(H,18,19)
• InChIKey: PSVFBQQFRMDLTE-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}-3-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3-(pyrrolidin-1-yl)piperidine
• 别名: 5-methyl-3-{[3-(1-pyrrolidinyl)-1-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.931697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0856524
• LogD (pH = 7.4): -1.0237536
• Log P: 0.26503235
• 摩尔折射率: 92.8567 cm^3
• 极化性: 34.706646 Å^3
• 极化表面积: 55.47 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: -0.89
• LOG S: -2.06
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 2