N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 824391
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1sc(nc1C)CCC)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)C(n1ccnc1C(C)C)C)C
• InChI: InChI=1S/C17H26N4OS/c1-6-7-15-20-12(4)14(23-15)10-19-17(22)13(5)21-9-8-18-16(21)11(2)3/h8-9,11,13H,6-7,10H2,1-5H3,(H,19,22)
• InChIKey: NEFXFWPESKTNPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.829038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8718667
• LogD (pH = 7.4): 2.691124
• Log P: 2.8237646
• 摩尔折射率: 92.7142 cm^3
• 极化性: 35.742332 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.57
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7