5-chloro-1,3-dimethyl-4-{[3-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole

• ChemBase编号: 424839
• 分子式: C17H26ClN5
• 平均质量: 335.87484
• 单一同位素质量: 335.18767354
• SMILES: c1(c(n(nc1C)C)Cl)CN1Cc2c(n[nH]c2CC1)C(CC)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)Cc1c(C)nn(c1Cl)C)CC
• InChI: InChI=1S/C17H26ClN5/c1-5-12(6-2)16-14-10-23(8-7-15(14)19-20-16)9-13-11(3)21-22(4)17(13)18/h12H,5-10H2,1-4H3,(H,19,20)
• InChIKey: PPXINUDCUAGBNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1,3-dimethyl-4-{[3-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole
• IUPAC传统名: 5-chloro-1,3-dimethyl-4-{[3-(pentan-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrazole
• 别名: 5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1-ethylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.699529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96247065
• LogD (pH = 7.4): 2.5367951
• Log P: 2.816803
• 摩尔折射率: 107.4939 cm^3
• 极化性: 36.173946 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.56
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5