1-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)-4-(thiophen-2-ylmethyl)piperazine

• ChemBase编号: 834298
• 分子式: C20H26N6OS
• 平均质量: 398.52504
• 单一同位素质量: 398.18888048
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H26N6OS/c1-15(2)19-21-5-6-26(19)13-16-12-18(23-22-16)20(27)25-9-7-24(8-10-25)14-17-4-3-11-28-17/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,22,23)
• InChIKey: IWRLSHYFEIVIDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)-4-(thiophen-2-ylmethyl)piperazine
• IUPAC传统名: 1-{5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-4-(thiophen-2-ylmethyl)piperazine
• 别名: 1-({5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-4-(2-thienylmethyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.515071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42228043
• LogD (pH = 7.4): 2.342533
• Log P: 2.5620139
• 摩尔折射率: 111.7815 cm^3
• 极化性: 41.863167 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.97
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5