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

• ChemBase编号: 485058
• 分子式: C18H25N9O
• 平均质量: 383.4508
• 单一同位素质量: 383.21820647
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)CCc2nc([nH]n2)C)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H25N9O/c1-13-20-15(22-21-13)5-6-17(28)27-8-3-4-14(10-27)18-24-23-16(25(18)2)11-26-9-7-19-12-26/h7,9,12,14H,3-6,8,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: QSDVFIIMIQCVDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.132969
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2966405
• LogD (pH = 7.4): -0.7308847
• Log P: -0.6559375
• 摩尔折射率: 106.4352 cm^3
• 极化性: 38.757694 Å^3
• 极化表面积: 110.41 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: 6
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.47
• 极化表面积: 110.41 Å^2
• 可自由旋转的化学键: 6