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

• ChemBase编号: 788802
• 分子式: C17H24N10O
• 平均质量: 384.43886
• 单一同位素质量: 384.21345544
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCn2nnnc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCn1cnnn1)Cn1cccn1
• InChI: InChI=1S/C17H24N10O/c1-2-27-15(12-25-8-3-7-19-25)20-21-17(27)14-4-9-24(10-5-14)16(28)6-11-26-13-18-22-23-26/h3,7-8,13-14H,2,4-6,9-12H2,1H3
• InChIKey: ZOEGMKQILTZZBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.1723354
• LogD (pH = 7.4): -1.1720574
• Log P: -1.1720538
• 摩尔折射率: 127.8304 cm^3
• 极化性: 38.00552 Å^3
• 极化表面积: 112.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.23
• LOG S: -3.12
• 极化表面积: 112.44 Å^2
• 可自由旋转的化学键: 7