N-[1-({[3-(1H-imidazol-1-yl)-1-phenylpropyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-(phenylsulfanyl)acetamide

• ChemBase编号: 453506
• 分子式: C25H26N6O2S
• 平均质量: 474.57794
• 单一同位素质量: 474.1837951
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1cncc1)Cn1ncc(c1)NC(=O)CSc1ccccc1
• InChI: InChI=1S/C25H26N6O2S/c32-24(29-23(20-7-3-1-4-8-20)11-13-30-14-12-26-19-30)17-31-16-21(15-27-31)28-25(33)18-34-22-9-5-2-6-10-22/h1-10,12,14-16,19,23H,11,13,17-18H2,(H,28,33)(H,29,32)
• InChIKey: DCMQYGOMTQCYTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[3-(1H-imidazol-1-yl)-1-phenylpropyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-[1-({[3-(imidazol-1-yl)-1-phenylpropyl]carbamoyl}methyl)pyrazol-4-yl]-2-(phenylsulfanyl)acetamide
• 别名: N-[1-(2-{[3-(1H-imidazol-1-yl)-1-phenylpropyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.531298
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.743283
• LogD (pH = 7.4): 2.2074437
• Log P: 2.276118
• 摩尔折射率: 146.122 cm^3
• 极化性: 51.074234 Å^3
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.85
• LOG S: -6.31
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 11