4-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-(3-phenylpropyl)morpholine

• ChemBase编号: 394410
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N2CC(OCC2)CCCc2ccccc2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCOC(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C21H29N3O2/c1-16(2)13-18-14-20(23-22-18)21(25)24-11-12-26-19(15-24)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,14,16,19H,6,9-13,15H2,1-2H3,(H,22,23)
• InChIKey: HJLVINNIJNJXBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.748734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8023167
• LogD (pH = 7.4): 3.8005602
• Log P: 3.8024554
• 摩尔折射率: 104.177 cm^3
• 极化性: 39.633606 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.06
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7