N-[3-(cyclohexylsulfanyl)propyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 335090
• 分子式: C17H29N3OS
• 平均质量: 323.49666
• 单一同位素质量: 323.20313356
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCCSC1CCCCC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCCCSC1CCCCC1)C
• InChI: InChI=1S/C17H29N3OS/c1-13(2)15-12-16(20(3)19-15)17(21)18-10-7-11-22-14-8-5-4-6-9-14/h12-14H,4-11H2,1-3H3,(H,18,21)
• InChIKey: FMHBGSLLGUWOKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexylsulfanyl)propyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(cyclohexylsulfanyl)propyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[3-(cyclohexylthio)propyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4336195
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3701897
• LogD (pH = 7.4): 3.3702655
• Log P: 3.3702667
• 摩尔折射率: 105.5568 cm^3
• 极化性: 36.087772 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.23
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7