4-methoxy-N-{1-[1-(propane-1-sulfonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 781468
• 分子式: C19H26N4O4S
• 平均质量: 406.49914
• 单一同位素质量: 406.16747633
• SMILES: S(=O)(=O)(N1CCC(n2c(NC(=O)c3ccc(cc3)OC)ccn2)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C19H26N4O4S/c1-3-14-28(25,26)22-12-9-16(10-13-22)23-18(8-11-20-23)21-19(24)15-4-6-17(27-2)7-5-15/h4-8,11,16H,3,9-10,12-14H2,1-2H3,(H,21,24)
• InChIKey: OLHGEUVCRGHTRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{1-[1-(propane-1-sulfonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 4-methoxy-N-{2-[1-(propane-1-sulfonyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 4-methoxy-N-{1-[1-(propylsulfonyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.814443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2047989
• LogD (pH = 7.4): 1.2048682
• Log P: 1.2048693
• 摩尔折射率: 118.9311 cm^3
• 极化性: 41.626816 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: 1.58
• LOG S: -4.88
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 3