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

• ChemBase编号: 719512
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(C(=O)N2CC(c3n(Cc4ncsc4)ccn3)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H22N6OS/c1-2-24-10-15(8-21-24)18(25)23-6-3-4-14(9-23)17-19-5-7-22(17)11-16-12-26-13-20-16/h5,7-8,10,12-14H,2-4,6,9,11H2,1H3
• InChIKey: ASBKYIZIPMJXIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(1-ethylpyrazole-4-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(1-ethyl-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): 0.5334565
• LogD (pH = 7.4): 1.1486944
• Log P: 1.1745244
• 摩尔折射率: 111.815 cm^3
• 极化性: 37.637615 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: -0.48
• LOG S: -2.8
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5