1-ethyl-4-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 618751
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: C1(C(=O)N2CCC(c3n(Cc4ncsc4)ccn3)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H25N5O2S/c1-2-22-10-15(9-17(22)25)19(26)23-6-3-14(4-7-23)18-20-5-8-24(18)11-16-12-27-13-21-16/h5,8,12-15H,2-4,6-7,9-11H2,1H3
• InChIKey: UQWIWXUHVFYRJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-({4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6724126
• LogD (pH = 7.4): -0.0447461
• Log P: -0.01735305
• 摩尔折射率: 102.9919 cm^3
• 极化性: 39.383186 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.38
• LOG S: -3.01
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5