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

• ChemBase编号: 683008
• 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)NCc1c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)CNC(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H19N5O4/c1-11-12(8-23(2)22-11)7-19-18(24)15-5-13(20-21-15)9-25-14-3-4-16-17(6-14)27-10-26-16/h3-6,8H,7,9-10H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: IRPKJOFWUDVOEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.108553
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1305228
• LogD (pH = 7.4): 1.1231209
• Log P: 1.1313363
• 摩尔折射率: 108.1762 cm^3
• 极化性: 36.40049 Å^3
• 极化表面积: 103.29 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: 2
• Log P: 1.46
• LOG S: -4.83
• 极化表面积: 103.29 Å^2
• 可自由旋转的化学键: 6