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

• ChemBase编号: 776452
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1c(nns1)C)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N(Cc1snnc1C)C
• InChI: InChI=1S/C14H21N5OS/c1-9(2)13-15-6-7-19(13)11(4)14(20)18(5)8-12-10(3)16-17-21-12/h6-7,9,11H,8H2,1-5H3
• InChIKey: GEPZIRAYXKFUOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7585289
• LogD (pH = 7.4): 1.5766058
• Log P: 1.7092161
• 摩尔折射率: 83.0319 cm^3
• 极化性: 31.329939 Å^3
• 极化表面积: 63.91 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: 1.18
• LOG S: -2.45
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5