1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 705274
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c1(c(nn(c1)C)C)CN1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCC(C1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C18H24N6S/c1-14-16(8-22(2)21-14)10-23-6-3-4-15(9-23)18-19-5-7-24(18)11-17-12-25-13-20-17/h5,7-8,12-13,15H,3-4,6,9-11H2,1-2H3
• InChIKey: YBNHQRFNRJIPFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-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): -1.7366118
• LogD (pH = 7.4): 0.31432992
• Log P: 1.592491
• 摩尔折射率: 111.3288 cm^3
• 极化性: 37.9645 Å^3
• 极化表面积: 51.77 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: 0.4
• LOG S: -1.13
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5