2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}propanamide

• ChemBase编号: 468979
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCc1nc(sc1)c1cnccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C19H23N5OS/c1-13(2)17-21-9-10-24(17)14(3)18(25)22-8-6-16-12-26-19(23-16)15-5-4-7-20-11-15/h4-5,7,9-14H,6,8H2,1-3H3,(H,22,25)
• InChIKey: LXERTMAFULLWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-{2-[2-(3-pyridinyl)-1,3-thiazol-4-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.979176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4546075
• LogD (pH = 7.4): 2.284588
• Log P: 2.4173682
• 摩尔折射率: 111.7919 cm^3
• 极化性: 39.756237 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.68
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7