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

• ChemBase编号: 446503
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCSC)NC(=O)C1CCCC1
• Canonical SMILES: CSCCCN1CCC(CC1)n1nccc1NC(=O)C1CCCC1
• InChI: InChI=1S/C18H30N4OS/c1-24-14-4-11-21-12-8-16(9-13-21)22-17(7-10-19-22)20-18(23)15-5-2-3-6-15/h7,10,15-16H,2-6,8-9,11-14H2,1H3,(H,20,23)
• InChIKey: KYIAMBCZCFJCDA-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)cyclopentanecarboxamide
• IUPAC传统名: N-(2-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}pyrazol-3-yl)cyclopentanecarboxamide
• 别名: N-(1-{1-[3-(methylthio)propyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.88017
• LogD (pH = 7.4): 0.5720106
• Log P: 2.4320834
• 摩尔折射率: 112.9673 cm^3
• 极化性: 39.006668 Å^3
• 极化表面积: 50.16 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: 2.34
• LOG S: -5.05
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6