1-(4-aminoazepan-1-yl)-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase编号: 754837
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(nc(c(c1C)CC(=O)N1CCC(N)CCC1)C)c1ccccc1
• Canonical SMILES: NC1CCCN(CC1)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-14-18(13-19(24)22-11-6-7-16(20)10-12-22)15(2)23(21-14)17-8-4-3-5-9-17/h3-5,8-9,16H,6-7,10-13,20H2,1-2H3
• InChIKey: RFPQYKPOMDZGOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminoazepan-1-yl)-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(4-aminoazepan-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
• 别名: 1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4-azepanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6232568
• LogD (pH = 7.4): -1.0790497
• Log P: 1.3966941
• 摩尔折射率: 97.1105 cm^3
• 极化性: 37.67532 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.54
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3