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

• ChemBase编号: 402535
• 分子式: C19H22N6O2S
• 平均质量: 398.48198
• 单一同位素质量: 398.15249497
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)Cn1ncc(c1)NC(=O)CSc1ccccc1
• InChI: InChI=1S/C19H22N6O2S/c1-2-24-11-15(9-21-24)8-20-18(26)13-25-12-16(10-22-25)23-19(27)14-28-17-6-4-3-5-7-17/h3-7,9-12H,2,8,13-14H2,1H3,(H,20,26)(H,23,27)
• InChIKey: SMHZPBLBDUGTHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.537331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0340393
• LogD (pH = 7.4): 1.034101
• Log P: 1.0341322
• 摩尔折射率: 133.2979 cm^3
• 极化性: 41.41359 Å^3
• 极化表面积: 93.84 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: 6
• 质子供体: 2
• Log P: 1.39
• LOG S: -5.03
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 8