N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1,4-dithiepan-6-amine

• ChemBase编号: 713656
• 分子式: C17H22FN3S2
• 平均质量: 351.5050832
• 单一同位素质量: 351.12391794
• SMILES: n1(c(c(cn1)C(NC1CSCCSC1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NC1CSCCSC1)C
• InChI: InChI=1S/C17H22FN3S2/c1-12(20-15-10-22-6-7-23-11-15)17-9-19-21(13(17)2)16-5-3-4-14(18)8-16/h3-5,8-9,12,15,20H,6-7,10-11H2,1-2H3
• InChIKey: NPDYBWFZIYRKEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1,4-dithiepan-6-amine
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-1,4-dithiepan-6-amine
• 别名: 1,4-dithiepan-6-yl{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3950227
• LogD (pH = 7.4): 1.9860015
• Log P: 3.329861
• 摩尔折射率: 99.812 cm^3
• 极化性: 38.62682 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.96
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4