3-(1-methyl-1H-imidazole-2-carbonyl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine

• ChemBase编号: 634323
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(C(=O)C2CN(Cc3sc(c4n[nH]cc4)cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C18H21N5OS/c1-22-10-8-19-18(22)17(24)13-3-2-9-23(11-13)12-14-4-5-16(25-14)15-6-7-20-21-15/h4-8,10,13H,2-3,9,11-12H2,1H3,(H,20,21)
• InChIKey: ZATRPHPYRDNVPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.364738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09478562
• LogD (pH = 7.4): 1.8703749
• Log P: 2.627498
• 摩尔折射率: 99.1 cm^3
• 极化性: 38.67177 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.17
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5