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

• ChemBase编号: 739627
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: c1(n(ncc1)C1CCN(Cc2c(nn(c2)CC)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H28N6O3/c1-3-28-14-18(16(2)26-28)13-27-10-7-19(8-11-27)29-22(6-9-24-29)25-23(30)17-4-5-20-21(12-17)32-15-31-20/h4-6,9,12,14,19H,3,7-8,10-11,13,15H2,1-2H3,(H,25,30)
• InChIKey: IXBQCGXSZCQSKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1-ethyl-3-methyl-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-methylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{1-[(1-ethyl-3-methyl-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: 13.1123495
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6821947
• LogD (pH = 7.4): 1.0896941
• Log P: 1.8728325
• 摩尔折射率: 143.8223 cm^3
• 极化性: 45.763496 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: 1.52
• LOG S: -4.67
• 极化表面积: 86.44 Å^2
• 可自由旋转的化学键: 5