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

• ChemBase编号: 829553
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CC(OCC1)CCCc1ccccc1
• Canonical SMILES: O=C(c1c(C)n[nH]c1C1CC1)N1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-15-19(20(23-22-15)17-10-11-17)21(25)24-12-13-26-18(14-24)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-14H2,1H3,(H,22,23)
• InChIKey: BZVFLLRQRMOSJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0731633
• LogD (pH = 7.4): 3.0736396
• Log P: 3.0736613
• 摩尔折射率: 102.8661 cm^3
• 极化性: 38.825485 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: 2.92
• LOG S: -4.27
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6