1-(dimethylamino)-3-{4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}propan-2-ol

• ChemBase编号: 669122
• 分子式: C18H33N5O2
• 平均质量: 351.48692
• 单一同位素质量: 351.26342532
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(CC(CN(C)C)O)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCN(CC1)CC(CN(C)C)O)C)C
• InChI: InChI=1S/C18H33N5O2/c1-14(2)10-15-11-17(21(5)19-15)18(25)23-8-6-22(7-9-23)13-16(24)12-20(3)4/h11,14,16,24H,6-10,12-13H2,1-5H3
• InChIKey: VGMHKRPYOOFZCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-3-{4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-3-{4-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazin-1-yl}propan-2-ol
• 别名: 1-(dimethylamino)-3-{4-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}-2-propanol

理论计算性质

JChem

• Acid pKa: 14.517477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0148377
• LogD (pH = 7.4): -1.3091048
• Log P: 0.41802236
• 摩尔折射率: 112.1104 cm^3
• 极化性: 38.548363 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.14
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 7