2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-(4-phenylazepan-1-yl)ethan-1-one

• ChemBase编号: 550434
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: Cc1cc(n(n1)CC(=O)N1CCCC(CC1)c1ccccc1)N
• InChI: InChI=1S/C18H24N4O/c1-14-12-17(19)22(20-14)13-18(23)21-10-5-8-16(9-11-21)15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8-11,13,19H2,1H3
• InChIKey: LMGXKNHLKWKXBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-(4-phenylazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-(4-phenylazepan-1-yl)ethanone
• 别名: 3-methyl-1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.604145
• LogD (pH = 7.4): 1.6266966
• Log P: 1.6269917
• 摩尔折射率: 102.5934 cm^3
• 极化性: 34.83597 Å^3
• 极化表面积: 64.15 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: 1
• Log P: 2.73
• LOG S: -3.81
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3