N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-1,4-dithiepan-6-amine

• ChemBase编号: 360924
• 分子式: C17H23N3S2
• 平均质量: 333.51462
• 单一同位素质量: 333.13333975
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC1CSCCSC1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NC1CSCCSC1
• InChI: InChI=1S/C17H23N3S2/c1-13(19-15-11-21-8-9-22-12-15)17-10-18-20(14(17)2)16-6-4-3-5-7-16/h3-7,10,13,15,19H,8-9,11-12H2,1-2H3
• InChIKey: BCOHDHPOBRQSIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-1,4-dithiepan-6-amine
• IUPAC传统名: N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-1,4-dithiepan-6-amine
• 别名: 1,4-dithiepan-6-yl[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

理论计算性质

JChem

• Log P: 3.187159
• 摩尔折射率: 99.5956 cm^3
• 极化性: 39.007736 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.25229234
• LogD (pH = 7.4): 1.8432467

Provided by Chembridge

• Log P: 3.48
• LOG S: -4.47
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1