2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide

• ChemBase编号: 770838
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C17H24N6OS/c24-17(18-9-13-12-25-15-6-2-1-5-14(13)15)11-23-16(19-20-21-23)10-22-7-3-4-8-22/h12H,1-11H2,(H,18,24)
• InChIKey: HVYWAFNNMHAYLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
• 别名: 2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.63
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.86131716
• LogD (pH = 7.4): 1.721289
• Log P: 1.7573979
• 摩尔折射率: 110.8875 cm^3
• 极化性: 36.892036 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.025982
• 质子受体: 5