N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}piperidine-3-carboxamide

• ChemBase编号: 475848
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(Sc2c(NC(=O)C3CNCCC3)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(C1CCCNC1)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H22N4OS/c1-11-16(12(2)21-20-11)23-15-8-4-3-7-14(15)19-17(22)13-6-5-9-18-10-13/h3-4,7-8,13,18H,5-6,9-10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: HFWIKYJZOXHSTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}piperidine-3-carboxamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}piperidine-3-carboxamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.82704
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.8929319
• LogD (pH = 7.4): 0.12689883
• Log P: 2.2943065
• 摩尔折射率: 97.3113 cm^3
• 极化性: 36.34183 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.47
• LOG S: -3.72
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4