1-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]azepane-2-carboxamide

• ChemBase编号: 469479
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(ncc(c1)CCNC(=O)C1N(C)CCCCC1)c1ccccc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-22-13-7-3-6-10-18(22)19(24)20-12-11-16-14-21-23(15-16)17-8-4-2-5-9-17/h2,4-5,8-9,14-15,18H,3,6-7,10-13H2,1H3,(H,20,24)
• InChIKey: PUBWQAGMRAHIAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]azepane-2-carboxamide
• 别名: 1-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.603859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.006176698
• LogD (pH = 7.4): 1.7667052
• Log P: 2.69073
• 摩尔折射率: 97.0092 cm^3
• 极化性: 37.837994 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.51
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5