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

• ChemBase编号: 529529
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCC)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1
• InChI: InChI=1S/C17H25N7O/c1-2-3-16(25)22-8-6-13(7-9-22)17-21-20-15(24(17)14-4-5-14)10-23-12-18-11-19-23/h11-14H,2-10H2,1H3
• InChIKey: OILLDVZVTJQMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-one
• 别名: 1-butyryl-4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10387702
• LogD (pH = 7.4): 0.10422963
• Log P: 0.10423413
• 摩尔折射率: 107.0201 cm^3
• 极化性: 35.35918 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.8
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6