N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

• ChemBase编号: 777646
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)c1c2c(OCCO2)ccc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1cccc2c1OCCO2)C)CC
• InChI: InChI=1S/C18H23N3O3/c1-4-13(5-2)21-16(11-12(3)20-21)19-18(22)14-7-6-8-15-17(14)24-10-9-23-15/h6-8,11,13H,4-5,9-10H2,1-3H3,(H,19,22)
• InChIKey: HBIKPUBWFFMCIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• IUPAC传统名: N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.681397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0446465
• LogD (pH = 7.4): 3.045203
• Log P: 3.0452123
• 摩尔折射率: 103.5125 cm^3
• 极化性: 34.95653 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.45
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5