1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-2-phenylpyrrolidine

• ChemBase编号: 344158
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C(c2ccccc2)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCC1c1ccccc1
• InChI: InChI=1S/C18H22N4O/c1-21-11-9-15-14(12-21)17(20-19-15)18(23)22-10-5-8-16(22)13-6-3-2-4-7-13/h2-4,6-7,16H,5,8-12H2,1H3,(H,19,20)
• InChIKey: HGAKGFYEAMEUMC-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}-2-phenylpyrrolidine
• IUPAC传统名: 1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-2-phenylpyrrolidine
• 别名: 5-methyl-3-[(2-phenylpyrrolidin-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.864056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24879998
• LogD (pH = 7.4): 1.6563244
• Log P: 1.8238951
• 摩尔折射率: 91.9092 cm^3
• 极化性: 34.286835 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.19
• LOG S: -2.94
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2