2-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 644444
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: n1c(scc1C(=O)N)N1CCN(Cc2n(ccn2)CCC)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C15H22N6OS/c1-2-4-20-5-3-17-13(20)10-19-6-8-21(9-7-19)15-18-12(11-23-15)14(16)22/h3,5,11H,2,4,6-10H2,1H3,(H2,16,22)
• InChIKey: UYMGCJQYRAPUGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{4-[(1-propylimidazol-2-yl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.214373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6389329
• LogD (pH = 7.4): 1.2679372
• Log P: 1.2901186
• 摩尔折射率: 90.9885 cm^3
• 极化性: 33.99026 Å^3
• 极化表面积: 80.28 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: 0.63
• LOG S: -2.18
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 6