3-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,5-dimethyl-1H-pyrazole

• ChemBase编号: 682670
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(nn(c(c1)C)C)C(=O)N1Cc2c(n[nH]c2CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1nn(c(c1)C)C)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19N5O3/c1-11-7-15(22-23(11)2)19(25)24-6-5-14-13(9-24)18(21-20-14)12-3-4-16-17(8-12)27-10-26-16/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,20,21)
• InChIKey: FJHCRGHYMDMJMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,5-dimethyl-1H-pyrazole
• IUPAC传统名: 3-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,5-dimethylpyrazole
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.068776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.700568
• LogD (pH = 7.4): 1.7006631
• Log P: 1.7006644
• 摩尔折射率: 110.7395 cm^3
• 极化性: 38.11877 Å^3
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -4.16
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 2