N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 705496
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1(c(nnc1)CNC(=O)CCc1c(ncs1)C)C1CCCCC1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C16H23N5OS/c1-12-14(23-11-18-12)7-8-16(22)17-9-15-20-19-10-21(15)13-5-3-2-4-6-13/h10-11,13H,2-9H2,1H3,(H,17,22)
• InChIKey: YEVMZFNHGXLOOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.185068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1361179
• LogD (pH = 7.4): 1.1365569
• Log P: 1.1365631
• 摩尔折射率: 91.445 cm^3
• 极化性: 34.244133 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.06
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6