4-(1-methyl-1H-imidazol-2-yl)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 323977
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C18H21N5OS/c1-12-3-4-16(25-12)14-11-15(21-20-14)18(24)23-8-5-13(6-9-23)17-19-7-10-22(17)2/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H,20,21)
• InChIKey: GZOOGAZYVOXSDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 8.966286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.753441
• LogD (pH = 7.4): 2.405477
• Log P: 2.4494808
• 摩尔折射率: 99.2935 cm^3
• 极化性: 38.003063 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 0.67
• LOG S: -2.36
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3