4-chloro-5-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}-2-(pyrrolidin-1-yl)-1,3-thiazole

• ChemBase编号: 678097
• 分子式: C15H17ClN6S
• 平均质量: 348.85368
• 单一同位素质量: 348.09239325
• SMILES: c1(c(nc(s1)N1CCCC1)Cl)c1n(ccn1)CCc1nc[nH]c1
• Canonical SMILES: Clc1nc(sc1c1nccn1CCc1c[nH]cn1)N1CCCC1
• InChI: InChI=1S/C15H17ClN6S/c16-13-12(23-15(20-13)22-5-1-2-6-22)14-18-4-8-21(14)7-3-11-9-17-10-19-11/h4,8-10H,1-3,5-7H2,(H,17,19)
• InChIKey: FNGNWTXNKPVIHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.711576
• LogD (pH = 7.4): 2.6327255
• Log P: 2.7055218
• 摩尔折射率: 103.0572 cm^3
• 极化性: 34.907574 Å^3
• 极化表面积: 62.63 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: 3
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.06
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5