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

• ChemBase编号: 511644
• 分子式: C24H30N6O3
• 平均质量: 450.5334
• 单一同位素质量: 450.23793885
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(n2c(NC(=O)c3cc4c(OCO4)cc3)ccn2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H30N6O3/c1-4-29-17(3)20(16(2)27-29)14-28-11-8-19(9-12-28)30-23(7-10-25-30)26-24(31)18-5-6-21-22(13-18)33-15-32-21/h5-7,10,13,19H,4,8-9,11-12,14-15H2,1-3H3,(H,26,31)
• InChIKey: PQTHIYHQFVIDBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.112353
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.68590623
• LogD (pH = 7.4): 1.083174
• Log P: 2.072394
• 摩尔折射率: 148.972 cm^3
• 极化性: 47.5231 Å^3
• 极化表面积: 86.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.74
• LOG S: -5.17
• 极化表面积: 86.44 Å^2
• 可自由旋转的化学键: 5