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

• ChemBase编号: 458659
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1cc2OCCOc2cc1OC
• InChI: InChI=1S/C18H23N3O4/c1-4-5-21-12(2)14(11-20-21)18(22)19-10-13-8-16-17(9-15(13)23-3)25-7-6-24-16/h8-9,11H,4-7,10H2,1-3H3,(H,19,22)
• InChIKey: KXXOWHMXWMRGQR-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]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6342039
• LogD (pH = 7.4): 1.6342475
• Log P: 1.6342483
• 摩尔折射率: 105.392 cm^3
• 极化性: 35.4812 Å^3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.78
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 6