N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 858017
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H16N6OS/c1-22-7-3-4-16(22)14-9-15(19-18-14)17(24)23(2)10-11-5-6-12-13(8-11)21-25-20-12/h3-9H,10H2,1-2H3,(H,18,19)
• InChIKey: HDMCEEOUHBCMRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.346983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6200914
• LogD (pH = 7.4): 2.615403
• Log P: 2.6201625
• 摩尔折射率: 97.8869 cm^3
• 极化性: 38.122963 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.56
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4