1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}azepan-4-amine

• ChemBase编号: 773330
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CCC(N)CCC2)cc1
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H26N4O/c1-14-12-15(2)23(21-14)13-16-5-7-17(8-6-16)19(24)22-10-3-4-18(20)9-11-22/h5-8,12,18H,3-4,9-11,13,20H2,1-2H3
• InChIKey: OWCAOOJJLPMKRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}azepan-4-amine
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}azepan-4-amine
• 别名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-azepanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5387735
• LogD (pH = 7.4): -0.9927199
• Log P: 1.4830434
• 摩尔折射率: 108.2134 cm^3
• 极化性: 36.690735 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: 0.96
• LOG S: -2.4
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3