5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 330711
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H21N5O4/c1-23(6-5-13-9-20-24(2)10-13)19(25)16-7-14(21-22-16)11-26-15-3-4-17-18(8-15)28-12-27-17/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,21,22)
• InChIKey: XHLYXQOSVXNHGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.088122
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5121893
• LogD (pH = 7.4): 1.5114342
• Log P: 1.5123034
• 摩尔折射率: 113.2364 cm^3
• 极化性: 38.30888 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: 0.65
• LOG S: -3.52
• 极化表面积: 94.5 Å^2
• 可自由旋转的化学键: 7