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

• ChemBase编号: 369538
• 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(CCn1c(ncc1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)CCn1ccnc1C
• InChI: InChI=1S/C19H21N5O4/c1-13-20-5-6-24(13)8-7-23(2)19(25)16-9-14(21-22-16)11-26-15-3-4-17-18(10-15)28-12-27-17/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,22)
• InChIKey: MVRLAPRPGGCFPW-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-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.08758
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.089598835
• LogD (pH = 7.4): 0.8590833
• Log P: 1.1013006
• 摩尔折射率: 101.3466 cm^3
• 极化性: 38.31896 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: 1.13
• LOG S: -3.27
• 极化表面积: 94.5 Å^2
• 可自由旋转的化学键: 7