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

• ChemBase编号: 502418
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: N1(C(=O)c2n[nH]c(c2)Cn2nc(cc2C)C)[C@H](CN(CC1)C)C(C)C
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H28N6O/c1-12(2)17-11-22(5)6-7-23(17)18(25)16-9-15(19-20-16)10-24-14(4)8-13(3)21-24/h8-9,12,17H,6-7,10-11H2,1-5H3,(H,19,20)/t17-/m1/s1
• InChIKey: XLNVJYLRCOPDHC-QGZVFWFLSA-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-(propan-2-yl)piperazine
• IUPAC传统名: (2S)-1-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-2-isopropyl-4-methylpiperazine
• 别名: (2S)-1-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-2-isopropyl-4-methylpiperazine

理论计算性质

JChem

• Acid pKa: 9.104649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31997463
• LogD (pH = 7.4): 1.237255
• Log P: 1.398058
• 摩尔折射率: 110.8444 cm^3
• 极化性: 37.203346 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.57
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3