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

• ChemBase编号: 862518
• 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)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C18H21N5OS/c1-13-4-5-17(25-13)15-9-16(21-20-15)18(24)23-7-2-3-14(11-23)10-22-8-6-19-12-22/h4-6,8-9,12,14H,2-3,7,10-11H2,1H3,(H,20,21)
• InChIKey: GKTMTFKBWREOLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.967881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8360149
• LogD (pH = 7.4): 2.2889986
• Log P: 2.368754
• 摩尔折射率: 99.2968 cm^3
• 极化性: 38.083637 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: 0.83
• LOG S: -2.5
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4