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

• ChemBase编号: 634793
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c12c(n[nH]c2CCN(c2c(C(=O)N3CCCC3)cccn2)C1)C1CCCC1
• Canonical SMILES: O=C(c1cccnc1N1CCc2c(C1)c(n[nH]2)C1CCCC1)N1CCCC1
• InChI: InChI=1S/C21H27N5O/c27-21(25-11-3-4-12-25)16-8-5-10-22-20(16)26-13-9-18-17(14-26)19(24-23-18)15-6-1-2-7-15/h5,8,10,15H,1-4,6-7,9,11-14H2,(H,23,24)
• InChIKey: KTXIFDJBRZVINU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.690219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.591687
• LogD (pH = 7.4): 2.7200873
• Log P: 2.7220137
• 摩尔折射率: 107.8462 cm^3
• 极化性: 39.55851 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.09
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3