(2S)-1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-4-methyl-2-phenylpiperazine

• ChemBase编号: 736272
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: N1(C(=O)c2n[nH]c(c2)Cn2nc(cc2C)C)[C@H](CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H26N6O/c1-15-11-16(2)27(24-15)13-18-12-19(23-22-18)21(28)26-10-9-25(3)14-20(26)17-7-5-4-6-8-17/h4-8,11-12,20H,9-10,13-14H2,1-3H3,(H,22,23)/t20-/m1/s1
• InChIKey: WNPRIZDLGJKUAT-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-4-methyl-2-phenylpiperazine
• IUPAC传统名: (2S)-1-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-4-methyl-2-phenylpiperazine
• 别名: (2S)-1-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-4-methyl-2-phenylpiperazine

理论计算性质

JChem

• Acid pKa: 9.075474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75684035
• LogD (pH = 7.4): 1.9058753
• Log P: 1.9958981
• 摩尔折射率: 121.7128 cm^3
• 极化性: 41.261494 Å^3
• 极化表面积: 70.05 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: 1
• Log P: 0.43
• LOG S: -2.33
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4