N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 575743
• 分子式: C14H22N6OS
• 平均质量: 322.42908
• 单一同位素质量: 322.15758035
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCSc1nc(n[nH]1)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C14H22N6OS/c1-9(2)12-15-5-7-20(12)10(3)13(21)16-6-8-22-14-17-11(4)18-19-14/h5,7,9-10H,6,8H2,1-4H3,(H,16,21)(H,17,18,19)
• InChIKey: IHKLXMVOZQRZOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.376469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96866274
• LogD (pH = 7.4): 1.8148662
• Log P: 1.8029456
• 摩尔折射率: 88.8593 cm^3
• 极化性: 33.388218 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 0.62
• LOG S: -2.08
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7