(2,1,3-benzothiadiazol-5-ylmethyl)[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 428582
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c1(c(n(nc1)C)C1CC1)CN(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(Cc1cnn(c1C1CC1)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H19N5S/c1-20(9-11-3-6-14-15(7-11)19-22-18-14)10-13-8-17-21(2)16(13)12-4-5-12/h3,6-8,12H,4-5,9-10H2,1-2H3
• InChIKey: MRZWFVQREOUJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]methylamine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.60265607
• LogD (pH = 7.4): 2.3220267
• Log P: 2.8339355
• 摩尔折射率: 100.9422 cm^3
• 极化性: 34.714237 Å^3
• 极化表面积: 46.84 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: 2.61
• LOG S: -2.71
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5