N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 423732
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C18H23N3O4/c1-11(2)13-8-14(21(3)20-13)18(22)19-10-12-7-16-17(9-15(12)23-4)25-6-5-24-16/h7-9,11H,5-6,10H2,1-4H3,(H,19,22)
• InChIKey: VBEKXSFAXVJWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylpyrazole-3-carboxamide
• 别名: 3-isopropyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.349131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8501737
• LogD (pH = 7.4): 1.850249
• Log P: 1.85025
• 摩尔折射率: 104.6401 cm^3
• 极化性: 35.48052 Å^3
• 极化表面积: 74.61 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.96
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 5