N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 493984
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H17N3O4/c1-11-6-7-15(24-11)13-8-14(21-20-13)18(22)19-9-12-10-23-16-4-2-3-5-17(16)25-12/h2-8,12H,9-10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: XCPKTZIUUBVCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.69409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.938979
• LogD (pH = 7.4): 1.9182682
• Log P: 1.9392514
• 摩尔折射率: 90.6194 cm^3
• 极化性: 35.325493 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: 1.69
• LOG S: -3.12
• 极化表面积: 89.38 Å^2
• 可自由旋转的化学键: 4