N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1,4-dithiepan-6-amine

• ChemBase编号: 521941
• 分子式: C17H21F2N3S2
• 平均质量: 369.4955464
• 单一同位素质量: 369.11449613
• SMILES: n1(c(c(cn1)C(NC1CSCCSC1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NC1CSCCSC1)C
• InChI: InChI=1S/C17H21F2N3S2/c1-11(21-14-9-23-5-6-24-10-14)15-8-20-22(12(15)2)17-4-3-13(18)7-16(17)19/h3-4,7-8,11,14,21H,5-6,9-10H2,1-2H3
• InChIKey: JNWQVSQDAKSHLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1,4-dithiepan-6-amine
• IUPAC传统名: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}-1,4-dithiepan-6-amine
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1,4-dithiepan-6-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.53855723
• LogD (pH = 7.4): 2.130249
• Log P: 3.472563
• 摩尔折射率: 100.0284 cm^3
• 极化性: 38.30085 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: 4.04
• LOG S: -5.68
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4