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

• ChemBase编号: 762892
• 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)CCn2ncnc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCn1ncnc1)Cn1ncnc1
• InChI: InChI=1S/C17H24N10O/c1-2-27-15(9-26-13-19-11-21-26)22-23-17(27)14-3-6-24(7-4-14)16(28)5-8-25-12-18-10-20-25/h10-14H,2-9H2,1H3
• InChIKey: RQUQOHUZMDIMNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(1H-1,2,4-triazol-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): -1.4973078
• LogD (pH = 7.4): -1.4967066
• Log P: -1.496699
• 摩尔折射率: 127.6054 cm^3
• 极化性: 37.985962 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: -1.53
• LOG S: -2.01
• 极化表面积: 112.44 Å^2
• 可自由旋转的化学键: 7