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

• ChemBase编号: 321073
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(C(=O)N2CCC(c3n(Cc4ncsc4)ccn3)CC2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H20N6OS/c1-21-9-14(8-20-21)17(24)22-5-2-13(3-6-22)16-18-4-7-23(16)10-15-11-25-12-19-15/h4,7-9,11-13H,2-3,5-6,10H2,1H3
• InChIKey: LEVQRRKNGYOZPP-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0067361007
• LogD (pH = 7.4): 0.6344158
• Log P: 0.661809
• 摩尔折射率: 107.2204 cm^3
• 极化性: 35.80574 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.05
• LOG S: -2.21
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4