N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 841352
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1cc2c(nsn2)cc1)C)C)C
• Canonical SMILES: CN(C(=O)CCc1c(C)nn(c1C)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H21N5OS/c1-11-14(12(2)22(4)18-11)6-8-17(23)21(3)10-13-5-7-15-16(9-13)20-24-19-15/h5,7,9H,6,8,10H2,1-4H3
• InChIKey: VBERBOIPBSCFFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3203456
• LogD (pH = 7.4): 2.3228343
• Log P: 2.322866
• 摩尔折射率: 107.3218 cm^3
• 极化性: 36.89138 Å^3
• 极化表面积: 63.91 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: 1.88
• LOG S: -3.31
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5