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

• ChemBase编号: 792643
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CC(N(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)Cc1nccn1C)C
• InChI: InChI=1S/C20H23N5O4/c1-13(2)25(10-19-21-6-7-24(19)3)20(26)16-8-14(22-23-16)11-27-15-4-5-17-18(9-15)29-12-28-17/h4-9,13H,10-12H2,1-3H3,(H,22,23)
• InChIKey: ZIFRSEVDVQKODQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.071475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1990966
• LogD (pH = 7.4): 1.7289861
• Log P: 1.7475376
• 摩尔折射率: 105.9239 cm^3
• 极化性: 40.14589 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: 1.54
• LOG S: -3.46
• 极化表面积: 94.5 Å^2
• 可自由旋转的化学键: 6