2-(3-fluorophenyl)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]azepane

• ChemBase编号: 702073
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(C(=O)N2C(c3cc(F)ccc3)CCCCC2)n(nc(c1)C(C)C)C
• Canonical SMILES: Fc1cccc(c1)C1CCCCCN1C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C20H26FN3O/c1-14(2)17-13-19(23(3)22-17)20(25)24-11-6-4-5-10-18(24)15-8-7-9-16(21)12-15/h7-9,12-14,18H,4-6,10-11H2,1-3H3
• InChIKey: HJIPUNBUXLRNLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]azepane
• IUPAC传统名: 2-(3-fluorophenyl)-1-(5-isopropyl-2-methylpyrazole-3-carbonyl)azepane
• 别名: 2-(3-fluorophenyl)-1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]azepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2157955
• LogD (pH = 7.4): 4.2158675
• Log P: 4.2158685
• 摩尔折射率: 108.7458 cm^3
• 极化性: 36.751217 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.02
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3