N-[(1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxyazepan-4-yl)methyl]acetamide

• ChemBase编号: 715246
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(ncc(c1)CN1CCC(CNC(=O)C)(O)CCC1)c1cc(c(cc1)C)C
• Canonical SMILES: CC(=O)NCC1(O)CCCN(CC1)Cc1cnn(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-5-6-20(11-17(16)2)25-14-19(12-23-25)13-24-9-4-7-21(27,8-10-24)15-22-18(3)26/h5-6,11-12,14,27H,4,7-10,13,15H2,1-3H3,(H,22,26)
• InChIKey: NMVBRKZMPMXJLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxyazepan-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl}-4-hydroxyazepan-4-yl)methyl]acetamide
• 别名: N-[(1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxy-4-azepanyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.335285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9368008
• LogD (pH = 7.4): 0.83299816
• Log P: 1.8083576
• 摩尔折射率: 108.6969 cm^3
• 极化性: 41.970497 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.79
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5