N,N-dimethyl-5-(1-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-imidazol-2-yl)-1,3-thiazol-2-amine

• ChemBase编号: 639740
• 分子式: C16H16N8S
• 平均质量: 352.41684
• 单一同位素质量: 352.12186355
• SMILES: c1(c2n(Cc3cc(c4nnn[nH]4)ccc3)ccn2)sc(nc1)N(C)C
• Canonical SMILES: CN(c1ncc(s1)c1nccn1Cc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C16H16N8S/c1-23(2)16-18-9-13(25-16)15-17-6-7-24(15)10-11-4-3-5-12(8-11)14-19-21-22-20-14/h3-9H,10H2,1-2H3,(H,19,20,21,22)
• InChIKey: ZYUKYGVHOOVLHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(1-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-imidazol-2-yl)-1,3-thiazol-2-amine
• IUPAC传统名: N,N-dimethyl-5-(1-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}imidazol-2-yl)-1,3-thiazol-2-amine
• 别名: N,N-dimethyl-5-{1-[3-(1H-tetrazol-5-yl)benzyl]-1H-imidazol-2-yl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 4.254389
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2688882
• LogD (pH = 7.4): 0.9543007
• Log P: 1.4006376
• 摩尔折射率: 119.8803 cm^3
• 极化性: 36.71344 Å^3
• 极化表面积: 88.41 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.63
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5