N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 455065
• 分子式: C20H28N4O4S
• 平均质量: 420.52572
• 单一同位素质量: 420.1831264
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NCCn3nc(cc3C)C)cccc2)CC1)C
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C20H28N4O4S/c1-15-14-16(2)24(22-15)13-10-21-20(25)18-6-4-5-7-19(18)28-17-8-11-23(12-9-17)29(3,26)27/h4-7,14,17H,8-13H2,1-3H3,(H,21,25)
• InChIKey: KNQHEVVXBUAYAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.1155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19616318
• LogD (pH = 7.4): 0.1991049
• Log P: 0.1991426
• 摩尔折射率: 122.5532 cm^3
• 极化性: 43.131527 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.16
• LOG S: -5.67
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6