N-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]thian-4-amine

• ChemBase编号: 547335
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: n1c([nH]nn1)Oc1ccc(NC2CCSCC2)cc1
• Canonical SMILES: S1CCC(CC1)Nc1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C12H15N5OS/c1-3-11(18-12-14-16-17-15-12)4-2-9(1)13-10-5-7-19-8-6-10/h1-4,10,13H,5-8H2,(H,14,15,16,17)
• InChIKey: WUDFNVGARIFJTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]thian-4-amine
• IUPAC传统名: N-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]thian-4-amine
• 别名: N-[4-(1H-tetrazol-5-yloxy)phenyl]tetrahydro-2H-thiopyran-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.23

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 1.5492146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40468878
• LogD (pH = 7.4): 0.13475066
• Log P: 0.65587753
• 摩尔折射率: 78.6796 cm^3
• 极化性: 28.430048 Å^3
• 极化表面积: 75.72 Å^2