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

• ChemBase编号: 333127
• 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)NCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N5O4/c1-12-7-13(2)24(23-12)6-5-20-19(25)16-8-14(21-22-16)10-26-15-3-4-17-18(9-15)28-11-27-17/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: VXEFUSKLMALRKA-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]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.112694
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.405062
• LogD (pH = 7.4): 1.3999789
• Log P: 1.4081453
• 摩尔折射率: 112.8023 cm^3
• 极化性: 38.23505 Å^3
• 极化表面积: 103.29 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: 2
• Log P: 2.06
• LOG S: -5.53
• 极化表面积: 103.29 Å^2
• 可自由旋转的化学键: 7