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

• ChemBase编号: 430680
• 分子式: C23H26N6O4
• 平均质量: 450.49034
• 单一同位素质量: 450.20155334
• SMILES: n1(nc(cc1C)C)CC(=O)N1CCC(n2c(NC(=O)c3cc4c(OCO4)cc3)ccn2)CC1
• Canonical SMILES: Cc1cc(n(n1)CC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H26N6O4/c1-15-11-16(2)28(26-15)13-22(30)27-9-6-18(7-10-27)29-21(5-8-24-29)25-23(31)17-3-4-19-20(12-17)33-14-32-19/h3-5,8,11-12,18H,6-7,9-10,13-14H2,1-2H3,(H,25,31)
• InChIKey: YRVUHISYBREUOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(2-{1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-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): 0.8899943
• LogD (pH = 7.4): 0.89254856
• Log P: 0.892582
• 摩尔折射率: 143.3809 cm^3
• 极化性: 45.573624 Å^3
• 极化表面积: 103.51 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: 8
• 质子供体: 1
• Log P: 0.74
• LOG S: -5.5
• 极化表面积: 103.51 Å^2
• 可自由旋转的化学键: 5