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

• ChemBase编号: 749239
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c1(C(=O)N2CC(c3n(Cc4ncsc4)ccn3)CCC2)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C19H24N6OS/c1-3-25-11-17(14(2)22-25)19(26)24-7-4-5-15(9-24)18-20-6-8-23(18)10-16-12-27-13-21-16/h6,8,11-13,15H,3-5,7,9-10H2,1-2H3
• InChIKey: PRLZYBMDZOTMDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66470486
• LogD (pH = 7.4): 1.280063
• Log P: 1.3058946
• 摩尔折射率: 116.4065 cm^3
• 极化性: 39.393402 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5