N-(2,3-dihydro-1H-inden-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 790502
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H22N6O/c24-17(18-15-9-13-5-1-2-6-14(13)10-15)12-23-16(19-20-21-23)11-22-7-3-4-8-22/h1-2,5-6,15H,3-4,7-12H2,(H,18,24)
• InChIKey: UJAAFODSRQXRSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.018432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11550162
• LogD (pH = 7.4): 0.74447024
• Log P: 0.78057903
• 摩尔折射率: 104.0962 cm^3
• 极化性: 34.684547 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.28
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5