2-(cyclohexylmethyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)morpholine

• ChemBase编号: 533393
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(OCC1)CC1CCCCC1
• Canonical SMILES: O=C(c1cc([nH]n1)C)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C16H25N3O2/c1-12-9-15(18-17-12)16(20)19-7-8-21-14(11-19)10-13-5-3-2-4-6-13/h9,13-14H,2-8,10-11H2,1H3,(H,17,18)
• InChIKey: QDWUYLHDQXCMQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.883312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4829917
• LogD (pH = 7.4): 2.4828594
• Log P: 2.4829986
• 摩尔折射率: 82.5626 cm^3
• 极化性: 31.24732 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.16
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3