1-(4-fluorophenyl)-3-[3-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrrolidine

• ChemBase编号: 387889
• 分子式: C21H29FN4
• 平均质量: 356.4801632
• 单一同位素质量: 356.23762517
• SMILES: c12c([nH]nc2CCC(C)C)CCN(C1)C1CN(c2ccc(cc2)F)CC1
• Canonical SMILES: CC(CCc1n[nH]c2c1CN(CC2)C1CCN(C1)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H29FN4/c1-15(2)3-8-20-19-14-26(12-10-21(19)24-23-20)18-9-11-25(13-18)17-6-4-16(22)5-7-17/h4-7,15,18H,3,8-14H2,1-2H3,(H,23,24)
• InChIKey: UULGHTSXDVJGSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-3-[3-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrrolidine
• IUPAC传统名: 1-(4-fluorophenyl)-3-[3-(3-methylbutyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrrolidine
• 别名: 5-[1-(4-fluorophenyl)-3-pyrrolidinyl]-3-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.773758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8109124
• LogD (pH = 7.4): 3.5068007
• Log P: 3.9587457
• 摩尔折射率: 105.8552 cm^3
• 极化性: 39.523487 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.4
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5