1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 362716
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c1(C(=O)N2CCC(c3n(Cc4ncsc4)ccn3)CC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H24N6OS/c1-3-25-14(2)17(10-22-25)19(26)23-7-4-15(5-8-23)18-20-6-9-24(18)11-16-12-27-13-21-16/h6,9-10,12-13,15H,3-5,7-8,11H2,1-2H3
• InChIKey: LSBOIEYTNNWTJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• LogD (pH = 7.4): 1.1907847
• Log P: 1.2181783
• 摩尔折射率: 117.1187 cm^3
• 极化性: 39.395077 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.56307495

Provided by Chembridge

• Log P: -0.06
• LOG S: -3.26
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0