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

• ChemBase编号: 538751
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(C(=O)N2C(C(=O)N3CCOCC3)CNCC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCNCC1C(=O)N1CCOCC1)C)C
• InChI: InChI=1S/C18H29N5O3/c1-13(2)10-14-11-15(21(3)20-14)18(25)23-5-4-19-12-16(23)17(24)22-6-8-26-9-7-22/h11,13,16,19H,4-10,12H2,1-3H3
• InChIKey: VUNQRSNAMRYSQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.794458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8130226
• LogD (pH = 7.4): -0.40770632
• Log P: -0.24148649
• 摩尔折射率: 109.3541 cm^3
• 极化性: 37.61954 Å^3
• 极化表面积: 79.7 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: -0.85
• LOG S: -2.43
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4