N-[1-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase编号: 389659
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(SC)ccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C20H26N4OS/c1-26-18-4-2-3-15(13-18)14-23-11-8-17(9-12-23)24-19(7-10-21-24)22-20(25)16-5-6-16/h2-4,7,10,13,16-17H,5-6,8-9,11-12,14H2,1H3,(H,22,25)
• InChIKey: WQUATQIWDLIJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[2-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]cyclopropanecarboxamide
• 别名: N-(1-{1-[3-(methylthio)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17409547
• LogD (pH = 7.4): 1.9461576
• Log P: 2.8874
• 摩尔折射率: 119.2995 cm^3
• 极化性: 41.213932 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.39
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5