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

• ChemBase编号: 389821
• 分子式: C20H22N4O2S2
• 平均质量: 414.54428
• 单一同位素质量: 414.11841796
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)NC(Cc1cscc1)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NC(Cc1ccsc1)C)CSc1ccccc1
• InChI: InChI=1S/C20H22N4O2S2/c1-15(9-16-7-8-27-13-16)22-19(25)12-24-11-17(10-21-24)23-20(26)14-28-18-5-3-2-4-6-18/h2-8,10-11,13,15H,9,12,14H2,1H3,(H,22,25)(H,23,26)
• InChIKey: ZCXNEJDHJKVPLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.537522
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7351248
• LogD (pH = 7.4): 2.7351122
• Log P: 2.7351425
• 摩尔折射率: 125.9255 cm^3
• 极化性: 43.3306 Å^3
• 极化表面积: 76.02 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: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -5.44
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 9