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

• ChemBase编号: 837276
• 分子式: C19H19N5S
• 平均质量: 349.45266
• 单一同位素质量: 349.13611663
• SMILES: n1(c(c(cn1)C(NCc1cc2c(nsn2)cc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H19N5S/c1-13(20-11-15-8-9-18-19(10-15)23-25-22-18)17-12-21-24(14(17)2)16-6-4-3-5-7-16/h3-10,12-13,20H,11H2,1-2H3
• InChIKey: BXJGFDFWOZGRRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3031106
• LogD (pH = 7.4): 2.979148
• Log P: 4.1016517
• 摩尔折射率: 102.3312 cm^3
• 极化性: 40.300304 Å^3
• 极化表面积: 55.63 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: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.74
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5