1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 405922
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCN(Cc3sccc3)CCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H20N6OS/c25-18(16-7-2-1-6-15(16)17-19-21-22-20-17)24-9-4-8-23(10-11-24)13-14-5-3-12-26-14/h1-3,5-7,12H,4,8-11,13H2,(H,19,20,21,22)
• InChIKey: HIQMUZAWXVFRKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-[2-(1H-tetrazol-5-yl)benzoyl]-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 4.1183295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07524583
• LogD (pH = 7.4): 0.21413526
• Log P: 0.09177778
• 摩尔折射率: 114.71 cm^3
• 极化性: 38.6043 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.54
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4