3-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-phenylpyrrolidine

• ChemBase编号: 724872
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: c12c(n[nH]c1CCN(C2)C1CN(CC1)c1ccccc1)C1CCC1
• Canonical SMILES: C1CC(C1)c1n[nH]c2c1CN(CC2)C1CCN(C1)c1ccccc1
• InChI: InChI=1S/C20H26N4/c1-2-7-16(8-3-1)23-11-9-17(13-23)24-12-10-19-18(14-24)20(22-21-19)15-5-4-6-15/h1-3,7-8,15,17H,4-6,9-14H2,(H,21,22)
• InChIKey: YAGXNOSBQGZUAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-phenylpyrrolidine
• IUPAC传统名: 3-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-phenylpyrrolidine
• 别名: 3-cyclobutyl-5-(1-phenylpyrrolidin-3-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.696433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0392604
• LogD (pH = 7.4): 2.7278073
• Log P: 3.1637163
• 摩尔折射率: 99.2615 cm^3
• 极化性: 37.316048 Å^3
• 极化表面积: 35.16 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: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.05
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3