4-methyl-3-(2-{2-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 499701
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: c1(sc(nc1)N1CCCC1)c1n(CCc2n(c(=O)[nH]n2)C)ccn1
• Canonical SMILES: Cn1c(n[nH]c1=O)CCn1ccnc1c1cnc(s1)N1CCCC1
• InChI: InChI=1S/C15H19N7OS/c1-20-12(18-19-14(20)23)4-8-21-9-5-16-13(21)11-10-17-15(24-11)22-6-2-3-7-22/h5,9-10H,2-4,6-8H2,1H3,(H,19,23)
• InChIKey: UNJHZTIBGQQTDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-{2-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-methyl-5-(2-{2-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]imidazol-1-yl}ethyl)-2H-1,2,4-triazol-3-one
• 别名: 4-methyl-5-{2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1H-imidazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.281734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3498433
• LogD (pH = 7.4): 1.5548769
• Log P: 1.5589718
• 摩尔折射率: 101.6491 cm^3
• 极化性: 34.505413 Å^3
• 极化表面积: 78.65 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: 1
• Log P: -1.66
• LOG S: -1.61
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 5