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

• ChemBase编号: 379742
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N4CCOCC4)cc3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1ccnn1C)N1CCOCC1
• InChI: InChI=1S/C18H22N4O3S/c1-20-14(6-7-19-20)17(23)22-8-2-3-13(22)15-4-5-16(26-15)18(24)21-9-11-25-12-10-21/h4-7,13H,2-3,8-12H2,1H3
• InChIKey: HNBSMSUKIFGVHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(1-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}morpholine
• IUPAC传统名: 4-{5-[1-(2-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}morpholine
• 别名: 4-[(5-{1-[(1-methyl-1H-pyrazol-5-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): 0.93393517
• LogD (pH = 7.4): 0.93394965
• Log P: 0.9339498
• 摩尔折射率: 110.1548 cm^3
• 极化性: 36.90025 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.32
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3