2-(azepan-1-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 313709
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(c(c(cn1)C(NC(=O)CN1CCCCCC1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)CN1CCCCCC1
• InChI: InChI=1S/C19H27N5O/c1-15(22-19(25)14-23-11-7-3-4-8-12-23)17-13-21-24(16(17)2)18-9-5-6-10-20-18/h5-6,9-10,13,15H,3-4,7-8,11-12,14H2,1-2H3,(H,22,25)
• InChIKey: STUOJZNKWDWQGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-(1-azepanyl)-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.111687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3181591
• LogD (pH = 7.4): 1.4496125
• Log P: 2.1830342
• 摩尔折射率: 100.234 cm^3
• 极化性: 38.018215 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.29
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5