1-methanesulfonyl-4-(2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenoxy)piperidine

• ChemBase编号: 588520
• 分子式: C19H24N4O4S
• 平均质量: 404.48326
• 单一同位素质量: 404.15182627
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)N3Cc4c(n[nH]c4)CC3)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)S(=O)(=O)C)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C19H24N4O4S/c1-28(25,26)23-10-6-15(7-11-23)27-18-5-3-2-4-16(18)19(24)22-9-8-17-14(13-22)12-20-21-17/h2-5,12,15H,6-11,13H2,1H3,(H,20,21)
• InChIKey: NDELAKBBSZMAGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-4-(2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenoxy)piperidine
• IUPAC传统名: 1-methanesulfonyl-4-(2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenoxy)piperidine
• 别名: 5-(2-{[1-(methylsulfonyl)piperidin-4-yl]oxy}benzoyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.643558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.039379034
• LogD (pH = 7.4): -0.03932564
• Log P: -0.03932471
• 摩尔折射率: 105.7481 cm^3
• 极化性: 40.731285 Å^3
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.64
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 3