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

• ChemBase编号: 502001
• 分子式: C17H22FN3S
• 平均质量: 319.4400832
• 单一同位素质量: 319.15184694
• SMILES: n1(c(c(cn1)C(NC1CCSCC1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NC1CCSCC1)C
• InChI: InChI=1S/C17H22FN3S/c1-12(20-15-6-8-22-9-7-15)17-11-19-21(13(17)2)16-5-3-4-14(18)10-16/h3-5,10-12,15,20H,6-9H2,1-2H3
• InChIKey: SAKKOLLOJRWDPY-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}thian-4-amine
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}thian-4-amine
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.06768766
• LogD (pH = 7.4): 1.2198577
• Log P: 3.2289116
• 摩尔折射率: 91.9057 cm^3
• 极化性: 35.564713 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: 3.12
• LOG S: -4.71
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4