5-butyl-4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 461484
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2CC(=O)N(CC2CCCC)c2cc(ccc2)C)cc(n[nH]1)C1CC1
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)c1[nH]nc(c1)C1CC1)c1cccc(c1)C
• InChI: InChI=1S/C22H28N4O2/c1-3-4-7-18-13-25(17-8-5-6-15(2)11-17)21(27)14-26(18)22(28)20-12-19(23-24-20)16-9-10-16/h5-6,8,11-12,16,18H,3-4,7,9-10,13-14H2,1-2H3,(H,23,24)
• InChIKey: VUUAUKQZPCUJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 5-butyl-4-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-1-(3-methylphenyl)piperazin-2-one
• 别名: 5-butyl-4-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.67314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.352956
• LogD (pH = 7.4): 3.3508184
• Log P: 3.3530722
• 摩尔折射率: 109.1802 cm^3
• 极化性: 41.2541 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.25
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6