1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 601135
• 分子式: C17H27N9O
• 平均质量: 373.45598
• 单一同位素质量: 373.23385653
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2nnnc2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cn1cnnn1)CN1CCCC1
• InChI: InChI=1S/C17H27N9O/c1-2-26-15(11-23-7-3-4-8-23)19-20-17(26)14-5-9-24(10-6-14)16(27)12-25-13-18-21-22-25/h13-14H,2-12H2,1H3
• InChIKey: WUAQYJDIWBNIOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-tetrazol-1-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.7631233
• LogD (pH = 7.4): -1.3718619
• Log P: -1.2142055
• 摩尔折射率: 115.6987 cm^3
• 极化性: 37.967735 Å^3
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.4
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 6