3-({2-[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 647755
• 分子式: C14H14ClN7O2S
• 平均质量: 379.82466
• 单一同位素质量: 379.0618214
• SMILES: c1(c(nc(s1)N1CCCC1)Cl)c1n(Cc2nc(on2)C(=O)N)ccn1
• Canonical SMILES: Clc1nc(sc1c1nccn1Cc1noc(n1)C(=O)N)N1CCCC1
• InChI: InChI=1S/C14H14ClN7O2S/c15-10-9(25-14(19-10)21-4-1-2-5-21)12-17-3-6-22(12)7-8-18-13(11(16)23)24-20-8/h3,6H,1-2,4-5,7H2,(H2,16,23)
• InChIKey: KMZSREFHXDNXIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-({2-[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]imidazol-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[2-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.8999941
• Log P: 1.9021137
• 摩尔折射率: 104.6076 cm^3
• 极化性: 34.475307 Å^3
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.185872
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7652943

Provided by Chembridge

• Log P: -1.01
• LOG S: -2.42
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1