N-[1-({[phenyl(pyridin-4-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-(phenylsulfanyl)acetamide

• ChemBase编号: 458056
• 分子式: C25H23N5O2S
• 平均质量: 457.54742
• 单一同位素质量: 457.157246
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NC(c1ccncc1)c1ccccc1)CSc1ccccc1
• InChI: InChI=1S/C25H23N5O2S/c31-23(29-25(19-7-3-1-4-8-19)20-11-13-26-14-12-20)17-30-16-21(15-27-30)28-24(32)18-33-22-9-5-2-6-10-22/h1-16,25H,17-18H2,(H,28,32)(H,29,31)
• InChIKey: HIGGLIDOBBVLHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[phenyl(pyridin-4-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-[1-({[phenyl(pyridin-4-yl)methyl]carbamoyl}methyl)pyrazol-4-yl]-2-(phenylsulfanyl)acetamide
• 别名: N-[1-(2-oxo-2-{[phenyl(4-pyridinyl)methyl]amino}ethyl)-1H-pyrazol-4-yl]-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.467239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7097301
• LogD (pH = 7.4): 2.814434
• Log P: 2.816032
• 摩尔折射率: 141.7718 cm^3
• 极化性: 49.671074 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -6.13
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 9