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

• ChemBase编号: 781433
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2CC(N)CCCC2)ccc1
• Canonical SMILES: NC1CCCCN(C1)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H26N4O/c1-14-10-15(2)23(21-14)12-16-6-5-7-17(11-16)19(24)22-9-4-3-8-18(20)13-22/h5-7,10-11,18H,3-4,8-9,12-13,20H2,1-2H3
• InChIKey: VVKMNSXAVWJSJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1146834
• LogD (pH = 7.4): -0.1114556
• Log P: 1.8676523
• 摩尔折射率: 107.949 cm^3
• 极化性: 36.69065 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: 0.97
• LOG S: -2.41
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3