4-(2-{4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}ethyl)morpholine

• ChemBase编号: 439064
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(CC1)CCN1CCOCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1CCN(CC1)CCN1CCOCC1)C
• InChI: InChI=1S/C19H33N5O2/c1-16(2)14-17-15-18(21(3)20-17)19(25)24-8-6-22(7-9-24)4-5-23-10-12-26-13-11-23/h15-16H,4-14H2,1-3H3
• InChIKey: UJYFICAMVINQJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0744245
• LogD (pH = 7.4): 0.52646077
• Log P: 0.8298569
• 摩尔折射率: 115.2224 cm^3
• 极化性: 39.734665 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.93
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6