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

• ChemBase编号: 703943
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)CCCn2cncc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1ccnc1)CCCn1ccnc1
• InChI: InChI=1S/C19H26N8O/c1-24-17(13-26-11-7-21-15-26)22-23-19(24)16-4-2-9-27(12-16)18(28)5-3-8-25-10-6-20-14-25/h6-7,10-11,14-16H,2-5,8-9,12-13H2,1H3
• InChIKey: OLCHTKICEPWUDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(imidazol-1-yl)-1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-one
• 别名: 1-[4-(1H-imidazol-1-yl)butanoyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -1.7395425
• LogD (pH = 7.4): -0.8106147
• Log P: -0.681207
• 摩尔折射率: 107.0058 cm^3
• 极化性: 39.691296 Å^3
• 极化表面积: 86.66 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: 5
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.87
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 7