1-methyl-4-{4-phenyl-5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-imidazol-1-yl}piperidine

• ChemBase编号: 715391
• 分子式: C22H23N5S
• 平均质量: 389.51652
• 单一同位素质量: 389.16741676
• SMILES: c1(c2sc(c3[nH]ncc3)cc2)n(cnc1c1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1cnc(c1c1ccc(s1)c1ccn[nH]1)c1ccccc1
• InChI: InChI=1S/C22H23N5S/c1-26-13-10-17(11-14-26)27-15-23-21(16-5-3-2-4-6-16)22(27)20-8-7-19(28-20)18-9-12-24-25-18/h2-9,12,15,17H,10-11,13-14H2,1H3,(H,24,25)
• InChIKey: FVXVMOPEUIJKKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.127624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.027684987
• LogD (pH = 7.4): 1.4757559
• Log P: 3.0136957
• 摩尔折射率: 114.5136 cm^3
• 极化性: 47.346848 Å^3
• 极化表面积: 49.74 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: 3.98
• LOG S: -4.43
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4