1-cyclobutanecarbonyl-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 589939
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCC2)CC1)Cn1cncc1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cncc1)C1CCC1
• InChI: InChI=1S/C17H24N6O/c1-21-15(11-22-10-7-18-12-22)19-20-16(21)13-5-8-23(9-6-13)17(24)14-3-2-4-14/h7,10,12-14H,2-6,8-9,11H2,1H3
• InChIKey: QNHNXHFXSCKWSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclobutanecarbonyl-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclobutylcarbonyl)-4-[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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4436838
• LogD (pH = 7.4): 0.021086084
• Log P: 0.08179559
• 摩尔折射率: 92.3552 cm^3
• 极化性: 34.38593 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.15
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4