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

• ChemBase编号: 597298
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(nn(cc1)CC)C(=O)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H22N6OS/c1-2-24-8-5-16(21-24)18(25)23-7-3-4-14(10-23)17-19-6-9-22(17)11-15-12-26-13-20-15/h5-6,8-9,12-14H,2-4,7,10-11H2,1H3
• InChIKey: MVRAUMCFQRZDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-3-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(1-ethylpyrazole-3-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(1-ethyl-1H-pyrazol-3-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): 0.91931856
• LogD (pH = 7.4): 1.534545
• Log P: 1.5603747
• 摩尔折射率: 111.443 cm^3
• 极化性: 37.6416 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: -1.1
• LOG S: -2.27
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5