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

• ChemBase编号: 454562
• 分子式: C19H25ClN4O4S
• 平均质量: 440.9442
• 单一同位素质量: 440.12850398
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCc3c(n(nc3)C)C)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCc1cnn(c1C)C
• InChI: InChI=1S/C19H25ClN4O4S/c1-13-15(12-22-23(13)2)11-21-19(25)14-4-5-18(17(20)10-14)28-16-6-8-24(9-7-16)29(3,26)27/h4-5,10,12,16H,6-9,11H2,1-3H3,(H,21,25)
• InChIKey: HNVQERMTTHLVKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.569457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5943296
• LogD (pH = 7.4): 0.59456635
• Log P: 0.5945694
• 摩尔折射率: 123.2901 cm^3
• 极化性: 43.23529 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.24
• LOG S: -5.84
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5