N-[1-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-(phenylsulfanyl)acetamide

• ChemBase编号: 357061
• 分子式: C20H24N6O2S
• 平均质量: 412.50856
• 单一同位素质量: 412.16814504
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)NCCc1c([nH]nc1C)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCCc1c(C)n[nH]c1C)CSc1ccccc1
• InChI: InChI=1S/C20H24N6O2S/c1-14-18(15(2)25-24-14)8-9-21-19(27)12-26-11-16(10-22-26)23-20(28)13-29-17-6-4-3-5-7-17/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,27)(H,23,28)(H,24,25)
• InChIKey: OVBNXZJZGXWWLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-[1-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]-2-(phenylsulfanyl)acetamide
• 别名: N-[1-(2-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.537447
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1698302
• LogD (pH = 7.4): 1.1731677
• Log P: 1.1732409
• 摩尔折射率: 127.8295 cm^3
• 极化性: 43.175465 Å^3
• 极化表面积: 104.7 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: 3
• Log P: 1.27
• LOG S: -5.29
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 9