4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-(1H-imidazol-4-ylmethyl)piperazin-2-one

• ChemBase编号: 500437
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(C(=O)N2C(C(=O)NCC2)Cc2nc[nH]c2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCNC(=O)C1Cc1nc[nH]c1
• InChI: InChI=1S/C18H24N6O2/c25-17-15(8-13-9-19-11-21-13)24(7-6-20-17)18(26)14-10-22-23-16(14)12-4-2-1-3-5-12/h9-12,15H,1-8H2,(H,19,21)(H,20,25)(H,22,23)
• InChIKey: NHQXWZOBRIRCFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-(1H-imidazol-4-ylmethyl)piperazin-2-one
• IUPAC传统名: 4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-(1H-imidazol-4-ylmethyl)piperazin-2-one
• 别名: 4-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-3-(1H-imidazol-4-ylmethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 11.114473
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.1024146
• LogD (pH = 7.4): 0.6295929
• Log P: 0.67993045
• 摩尔折射率: 96.7353 cm^3
• 极化性: 36.36483 Å^3
• 极化表面积: 106.77 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: 4
• 质子供体: 3
• Log P: -0.84
• LOG S: -2.39
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 4