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

• ChemBase编号: 559185
• 分子式: C18H19N5O2S2
• 平均质量: 401.50576
• 单一同位素质量: 401.09801687
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)NCc1nc(sc1)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCc1csc(n1)C)CSc1ccccc1
• InChI: InChI=1S/C18H19N5O2S2/c1-13-21-15(11-26-13)7-19-17(24)10-23-9-14(8-20-23)22-18(25)12-27-16-5-3-2-4-6-16/h2-6,8-9,11H,7,10,12H2,1H3,(H,19,24)(H,22,25)
• InChIKey: HZYGUENPWIETNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.510589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1117817
• LogD (pH = 7.4): 1.112749
• Log P: 1.1127936
• 摩尔折射率: 118.7728 cm^3
• 极化性: 40.561623 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -4.95
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8