1-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine

• ChemBase编号: 427694
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C)C)C
• InChI: InChI=1S/C25H37N5O/c1-19(2)16-21-17-24(27(4)26-21)25(31)30-11-7-9-22(18-30)28-12-14-29(15-13-28)23-10-6-5-8-20(23)3/h5-6,8,10,17,19,22H,7,9,11-16,18H2,1-4H3
• InChIKey: RLRNLADUMOLTGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-{1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• 别名: 1-{1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9311535
• LogD (pH = 7.4): 3.566816
• Log P: 3.9184635
• 摩尔折射率: 138.8988 cm^3
• 极化性: 48.167408 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -5.75
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4