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

• ChemBase编号: 400411
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C19H23N5OS/c1-3-23-11-8-20-18(23)14-6-9-24(10-7-14)19(25)16-12-15(21-22-16)17-5-4-13(2)26-17/h4-5,8,11-12,14H,3,6-7,9-10H2,1-2H3,(H,21,22)
• InChIKey: AZVDVMMDQQANOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: 4-(1-ethyl-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: 8.966227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1236327
• LogD (pH = 7.4): 2.7641175
• Log P: 2.8062887
• 摩尔折射率: 104.0421 cm^3
• 极化性: 39.84256 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.92
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4