2-(4-methylpentyl)-4-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]morpholine

• ChemBase编号: 674201
• 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)CCCC(C)C)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1c[nH]nc1c1cccc(c1)C)C
• InChI: InChI=1S/C21H29N3O2/c1-15(2)6-4-9-18-14-24(10-11-26-18)21(25)19-13-22-23-20(19)17-8-5-7-16(3)12-17/h5,7-8,12-13,15,18H,4,6,9-11,14H2,1-3H3,(H,22,23)
• InChIKey: BFPUIUNCBOUEPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpentyl)-4-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]morpholine
• IUPAC传统名: 2-(4-methylpentyl)-4-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]morpholine
• 别名: 2-(4-methylpentyl)-4-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}morpholine

理论计算性质

JChem

• Acid pKa: 10.787572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4632125
• LogD (pH = 7.4): 4.4630647
• Log P: 4.4632416
• 摩尔折射率: 104.7915 cm^3
• 极化性: 41.076893 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.73
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6