4-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 723200
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(C(C(=O)N2CC(=O)N(c3cc(cc(c3)C)C)CC2)N)c([nH]nc1C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C19H25N5O2/c1-11-7-12(2)9-15(8-11)24-6-5-23(10-16(24)25)19(26)18(20)17-13(3)21-22-14(17)4/h7-9,18H,5-6,10,20H2,1-4H3,(H,21,22)
• InChIKey: OSCRBQXJSRYULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 4-[amino(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3,5-dimethylphenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.774237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.87766695
• LogD (pH = 7.4): 0.52748895
• Log P: 0.696148
• 摩尔折射率: 100.9967 cm^3
• 极化性: 38.039234 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.29
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 3