4-{5-[1-(1-ethyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}morpholine

• ChemBase编号: 846440
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N4CCOCC4)cc3)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC1c1ccc(s1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H24N4O3S/c1-2-22-13-14(12-20-22)18(24)23-7-3-4-15(23)16-5-6-17(27-16)19(25)21-8-10-26-11-9-21/h5-6,12-13,15H,2-4,7-11H2,1H3
• InChIKey: DDFMDJOXQLERCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(1-ethyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}morpholine
• IUPAC传统名: 4-{5-[1-(1-ethylpyrazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}morpholine
• 别名: 4-[(5-{1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-2-pyrrolidinyl}-2-thienyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3707439
• LogD (pH = 7.4): 1.3707565
• Log P: 1.3707566
• 摩尔折射率: 115.0259 cm^3
• 极化性: 38.72727 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.87
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4