4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 487644
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nocc2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: O=C(c1nocc1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C18H21N7O2/c26-18(15-5-10-27-22-15)24-7-3-13(4-8-24)17-21-20-16(25(17)14-1-2-14)11-23-9-6-19-12-23/h5-6,9-10,12-14H,1-4,7-8,11H2
• InChIKey: DNQFPQJFISNBEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,2-oxazole-3-carbonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(isoxazol-3-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5978893
• LogD (pH = 7.4): -0.13314348
• Log P: -0.0724346
• 摩尔折射率: 99.3067 cm^3
• 极化性: 36.146202 Å^3
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -2.1
• LOG S: -1.4
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5