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

• ChemBase编号: 414475
• 分子式: C20H22N4O3S2
• 平均质量: 430.54368
• 单一同位素质量: 430.11333258
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNC(=O)Cn1ncc(c1)NC(=O)CSc1ccccc1
• InChI: InChI=1S/C20H22N4O3S2/c1-27-17(18-8-5-9-28-18)11-21-19(25)13-24-12-15(10-22-24)23-20(26)14-29-16-6-3-2-4-7-16/h2-10,12,17H,11,13-14H2,1H3,(H,21,25)(H,23,26)
• InChIKey: HQZNNEACBMDVBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.53743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1751196
• LogD (pH = 7.4): 2.1751068
• Log P: 2.175137
• 摩尔折射率: 127.2495 cm^3
• 极化性: 44.045986 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.56
• LOG S: -5.23
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9