N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 512805
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NC(c1cc2c(OCCCO2)cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NC(c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C20H21N3O4/c1-12-4-6-17(27-12)15-11-16(23-22-15)20(24)21-13(2)14-5-7-18-19(10-14)26-9-3-8-25-18/h4-7,10-11,13H,3,8-9H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: YGSTZPQUWPXHRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.688197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2784953
• LogD (pH = 7.4): 2.2575088
• Log P: 2.2787714
• 摩尔折射率: 100.757 cm^3
• 极化性: 38.996727 Å^3
• 极化表面积: 89.38 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: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.1
• 极化表面积: 89.38 Å^2
• 可自由旋转的化学键: 4