3-(1-methyl-1H-imidazol-2-yl)-1-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 463782
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1cc(nn1C)c1cccs1)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H21N5OS/c1-21-9-7-19-17(21)13-5-3-8-23(12-13)18(24)15-11-14(20-22(15)2)16-6-4-10-25-16/h4,6-7,9-11,13H,3,5,8,12H2,1-2H3
• InChIKey: PLZSNSPFGPAEJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-2-yl)-1-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 1-[2-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]-3-(1-methylimidazol-2-yl)piperidine
• 别名: 3-(1-methyl-1H-imidazol-2-yl)-1-{[1-methyl-3-(2-thienyl)-1H-pyrazol-5-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4008186
• LogD (pH = 7.4): 2.0524192
• Log P: 2.0832036
• 摩尔折射率: 109.2992 cm^3
• 极化性: 38.004543 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.2
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3