4-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 712605
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(Cc1c(C)n(n(c1=O)c1ccccc1)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H21N5OS/c1-14-17(20(26)25(24(14)3)16-7-5-4-6-8-16)13-23(2)12-15-9-10-18-19(11-15)22-27-21-18/h4-11H,12-13H2,1-3H3
• InChIKey: OYSRQONJGXPERK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33693928
• LogD (pH = 7.4): 2.1096268
• Log P: 2.9106
• 摩尔折射率: 109.3704 cm^3
• 极化性: 42.001774 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.52
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5