(2,1,3-benzothiadiazol-5-ylmethyl)({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 376233
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: n1(c(c(cn1)C(NCc1cc2c(nsn2)cc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C20H21N5OS/c1-13(21-11-15-4-9-19-20(10-15)24-27-23-19)18-12-22-25(14(18)2)16-5-7-17(26-3)8-6-16/h4-10,12-13,21H,11H2,1-3H3
• InChIKey: WVPYPHRQOWBVDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl){1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1454405
• LogD (pH = 7.4): 2.8214784
• Log P: 3.9439805
• 摩尔折射率: 108.7944 cm^3
• 极化性: 42.79492 Å^3
• 极化表面积: 64.86 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: 6
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.6
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5