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

• ChemBase编号: 605296
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H19N5O4/c1-22(8-12-7-19-23(2)9-12)18(24)15-5-13(20-21-15)10-25-14-3-4-16-17(6-14)27-11-26-16/h3-7,9H,8,10-11H2,1-2H3,(H,20,21)
• InChIKey: QCBBYBDWGGEUJD-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-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.0825815
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2235495
• LogD (pH = 7.4): 1.2227621
• Log P: 1.2236422
• 摩尔折射率: 108.4814 cm^3
• 极化性: 36.476994 Å^3
• 极化表面积: 94.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.97
• LOG S: -3.03
• 极化表面积: 94.5 Å^2
• 可自由旋转的化学键: 6