ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase编号: 467218
• 分子式: C18H28N4S
• 平均质量: 332.50672
• 单一同位素质量: 332.20346792
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1nc2c(s1)CCCC2)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H28N4S/c1-5-21(11-15-13(3)20-22(6-2)14(15)4)12-18-19-16-9-7-8-10-17(16)23-18/h5-12H2,1-4H3
• InChIKey: YIUDHEMJTCKZMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: ethyl[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8666726
• LogD (pH = 7.4): 3.177256
• Log P: 3.302092
• 摩尔折射率: 108.887 cm^3
• 极化性: 36.99119 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.8
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6