1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 518655
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)sc(nc1C)C(C)C
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H26N4OS/c1-13(2)17-20-14(3)16(24-17)18(23)22-11-5-4-7-15(22)8-12-21-10-6-9-19-21/h6,9-10,13,15H,4-5,7-8,11-12H2,1-3H3
• InChIKey: NOAZWDIWKULRBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7599103
• LogD (pH = 7.4): 2.760099
• Log P: 2.7601013
• 摩尔折射率: 107.8259 cm^3
• 极化性: 36.73584 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.31
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5