4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2-ethyl-1-(propan-2-yl)piperazine

• ChemBase编号: 733426
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CC(N(CC2)C(C)C)CC)cc1
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H32N4O/c1-6-21-15-24(11-12-25(21)16(2)3)22(27)20-9-7-19(8-10-20)14-26-18(5)13-17(4)23-26/h7-10,13,16,21H,6,11-12,14-15H2,1-5H3
• InChIKey: CVURPPGJUBPLTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2-ethyl-1-(propan-2-yl)piperazine
• IUPAC传统名: 4-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-2-ethyl-1-isopropylpiperazine
• 别名: 4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2-ethyl-1-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8545379
• LogD (pH = 7.4): 2.6201665
• Log P: 3.314103
• 摩尔折射率: 122.3473 cm^3
• 极化性: 42.219757 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.22
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5