5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 716942
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(CCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H23N5O4/c1-13-8-14(2)25(23-13)7-6-24(3)20(26)17-9-15(21-22-17)11-27-16-4-5-18-19(10-16)29-12-28-18/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,21,22)
• InChIKey: PMIUYPUYHLILOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.086744
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6288303
• LogD (pH = 7.4): 1.6309131
• Log P: 1.6318214
• 摩尔折射率: 117.699 cm^3
• 极化性: 40.066162 Å^3
• 极化表面积: 94.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.81
• LOG S: -4.25
• 极化表面积: 94.5 Å^2
• 可自由旋转的化学键: 7