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

• ChemBase编号: 659684
• 分子式: C20H24N4S
• 平均质量: 352.49636
• 单一同位素质量: 352.17216779
• SMILES: n1(c(c(cn1)C(NCc1nc2c(s1)CCCC2)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H24N4S/c1-14(21-13-20-23-18-10-6-7-11-19(18)25-20)17-12-22-24(15(17)2)16-8-4-3-5-9-16/h3-5,8-9,12,14,21H,6-7,10-11,13H2,1-2H3
• InChIKey: ACXPQFJAWRIQBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: [1-(5-methyl-1-phenylpyrazol-4-yl)ethyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-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: 1
• LogD (pH = 5.5): 2.4848068
• LogD (pH = 7.4): 3.9491813
• Log P: 4.1485915
• 摩尔折射率: 103.3807 cm^3
• 极化性: 40.063347 Å^3
• 极化表面积: 42.74 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: 1
• Log P: 3.4
• LOG S: -5.23
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5