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

• ChemBase编号: 725831
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C18H26N4OS/c1-13(2)17-20-14(3)16(24-17)18(23)21-10-5-15(6-11-21)7-12-22-9-4-8-19-22/h4,8-9,13,15H,5-7,10-12H2,1-3H3
• InChIKey: OKRRCLWYXVAMPP-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]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-[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): 2.6251943
• LogD (pH = 7.4): 2.6253834
• Log P: 2.6253858
• 摩尔折射率: 108.0763 cm^3
• 极化性: 36.657665 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: 1.56
• LOG S: -3.06
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5