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

• ChemBase编号: 584184
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N4O4/c1-15-2-4-18(30-15)13-25-10-7-17(8-11-25)26-21(6-9-23-26)24-22(27)16-3-5-19-20(12-16)29-14-28-19/h2-6,9,12,17H,7-8,10-11,13-14H2,1H3,(H,24,27)
• InChIKey: UJUYOGCZQSQKNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.112351
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46399435
• LogD (pH = 7.4): 1.3095088
• Log P: 2.2166023
• 摩尔折射率: 123.1194 cm^3
• 极化性: 42.229515 Å^3
• 极化表面积: 81.76 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: 7
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.57
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 5