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

• ChemBase编号: 339695
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(c(c(cn1)C(NC(=O)CCCCc1ccccc1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)CCCCc1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-17(20-16-24-26(18(20)2)21-13-8-9-15-23-21)25-22(27)14-7-6-12-19-10-4-3-5-11-19/h3-5,8-11,13,15-17H,6-7,12,14H2,1-2H3,(H,25,27)
• InChIKey: GHXHTAWOMCVWRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.485621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.16452
• LogD (pH = 7.4): 4.164645
• Log P: 4.1646466
• 摩尔折射率: 108.5869 cm^3
• 极化性: 41.221634 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.96
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8