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

• ChemBase编号: 615524
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(n[nH]c(c1)C)C(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)C)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C15H17N3O3/c1-10-7-12(17-16-10)15(19)18(2)8-11-9-20-13-5-3-4-6-14(13)21-11/h3-7,11H,8-9H2,1-2H3,(H,16,17)
• InChIKey: QLHSWFGIRJMQJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.91176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5354474
• LogD (pH = 7.4): 1.5353239
• Log P: 1.5354544
• 摩尔折射率: 78.1115 cm^3
• 极化性: 29.36045 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.19
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3