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

• ChemBase编号: 569126
• 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)NCc3nn(c(c3)C)C)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCc1cc(n(n1)C)C
• InChI: InChI=1S/C19H25ClN4O4S/c1-13-10-15(22-23(13)2)12-21-19(25)14-4-5-18(17(20)11-14)28-16-6-8-24(9-7-16)29(3,26)27/h4-5,10-11,16H,6-9,12H2,1-3H3,(H,21,25)
• InChIKey: PDRHAQTZWSLSFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.498162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6759192
• LogD (pH = 7.4): 0.6760397
• Log P: 0.67604125
• 摩尔折射率: 122.7679 cm^3
• 极化性: 43.236008 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: 1.29
• LOG S: -5.95
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5