2-(4-methylpentyl)-4-(3-propyl-1H-pyrazole-4-carbonyl)morpholine

• ChemBase编号: 616713
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(C(=O)N2CC(OCC2)CCCC(C)C)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCOC(C1)CCCC(C)C
• InChI: InChI=1S/C17H29N3O2/c1-4-6-16-15(11-18-19-16)17(21)20-9-10-22-14(12-20)8-5-7-13(2)3/h11,13-14H,4-10,12H2,1-3H3,(H,18,19)
• InChIKey: XRHRNVLQIRSDOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4475155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1930692
• LogD (pH = 7.4): 3.1931784
• Log P: 3.193219
• 摩尔折射率: 88.8055 cm^3
• 极化性: 33.80263 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: 2.9
• LOG S: -3.92
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7