1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(2-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 450513
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)cc(n[nH]1)C1CC1
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C19H24N4O2/c1-13-12-22(17-5-3-4-6-18(17)25-2)9-10-23(13)19(24)16-11-15(20-21-16)14-7-8-14/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,20,21)
• InChIKey: JRKWQVSMRKKEKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(2-methoxyphenyl)-2-methylpiperazine
• IUPAC传统名: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-(2-methoxyphenyl)-2-methylpiperazine
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-(2-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• Acid pKa: 9.68153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4032583
• LogD (pH = 7.4): 2.4015179
• Log P: 2.4037333
• 摩尔折射率: 97.916 cm^3
• 极化性: 36.432003 Å^3
• 极化表面积: 61.46 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: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.61
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4