1-(2-methoxyphenyl)-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 358996
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1(ncc(c1)C(=O)NC1CCN(CC1)CCSC)c1c(OC)cccc1
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C19H26N4O2S/c1-25-18-6-4-3-5-17(18)23-14-15(13-20-23)19(24)21-16-7-9-22(10-8-16)11-12-26-2/h3-6,13-14,16H,7-12H2,1-2H3,(H,21,24)
• InChIKey: DKIYMMNPZBZHJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-{1-[2-(methylthio)ethyl]piperidin-4-yl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.41463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1918453
• LogD (pH = 7.4): 0.5284948
• Log P: 1.7948847
• 摩尔折射率: 107.435 cm^3
• 极化性: 41.354435 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.07
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7