4-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-methyl-1-propyl-1H-pyrazole

• ChemBase编号: 655708
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(n(nc1)CCC)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N5O2/c1-3-7-26-14(2)16(10-22-26)11-25-8-6-18-17(12-25)21(24-23-18)15-4-5-19-20(9-15)28-13-27-19/h4-5,9-10H,3,6-8,11-13H2,1-2H3,(H,23,24)
• InChIKey: LVJGHICLPRRTSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-methyl-1-propyl-1H-pyrazole
• IUPAC传统名: 4-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-methyl-1-propylpyrazole
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.395094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85071796
• LogD (pH = 7.4): 2.4863288
• Log P: 2.8375487
• 摩尔折射率: 120.055 cm^3
• 极化性: 42.23137 Å^3
• 极化表面积: 68.2 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: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.16
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 3