N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 720006
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(C(=O)N(Cc2cc3c(nsn3)cc2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(Cc1ccc2c(c1)nsn2)C)C
• InChI: InChI=1S/C16H19N5OS/c1-4-7-21-10-13(11(2)17-21)16(22)20(3)9-12-5-6-14-15(8-12)19-23-18-14/h5-6,8,10H,4,7,9H2,1-3H3
• InChIKey: MRGDBWGYVWNFPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-1-propylpyrazole-4-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.577767
• LogD (pH = 7.4): 2.5778992
• Log P: 2.577901
• 摩尔折射率: 102.7923 cm^3
• 极化性: 34.922874 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: 1.86
• LOG S: -3.19
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5