N-{1-[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 382318
• 分子式: C22H24N6O4
• 平均质量: 436.46376
• 单一同位素质量: 436.18590328
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CCC(n2c(NC(=O)c3cc4c(OCO4)cc3)ccn2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C22H24N6O4/c1-14-11-17(25-26(14)2)22(30)27-9-6-16(7-10-27)28-20(5-8-23-28)24-21(29)15-3-4-18-19(12-15)32-13-31-18/h3-5,8,11-12,16H,6-7,9-10,13H2,1-2H3,(H,24,29)
• InChIKey: CGUMOBOEBCLKIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{2-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.112344
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3265874
• LogD (pH = 7.4): 1.32666
• Log P: 1.3266617
• 摩尔折射率: 139.589 cm^3
• 极化性: 43.54342 Å^3
• 极化表面积: 103.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.19
• LOG S: -5.69
• 极化表面积: 103.51 Å^2
• 可自由旋转的化学键: 4