N-(1-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase编号: 560800
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCSC)NC(=O)C1COCC1
• Canonical SMILES: CSCCCN1CCC(CC1)n1nccc1NC(=O)C1COCC1
• InChI: InChI=1S/C17H28N4O2S/c1-24-12-2-8-20-9-4-15(5-10-20)21-16(3-7-18-21)19-17(22)14-6-11-23-13-14/h3,7,14-15H,2,4-6,8-13H2,1H3,(H,19,22)
• InChIKey: PPHOKDQMWIPSAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• 别名: N-(1-{1-[3-(methylthio)propyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4167397
• LogD (pH = 7.4): -0.9645261
• Log P: 0.8954943
• 摩尔折射率: 110.3618 cm^3
• 极化性: 37.869637 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -3.88
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6