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

• ChemBase编号: 599549
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nocc2)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: O=C(c1ccon1)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C19H26N6O2/c26-19(16-7-12-27-22-16)24-10-5-14(6-11-24)18-21-20-17(25(18)15-3-4-15)13-23-8-1-2-9-23/h7,12,14-15H,1-6,8-11,13H2
• InChIKey: RIIQDJCSYMJPAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,2-oxazole-3-carbonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(pyrrolidin-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): -1.1121917
• LogD (pH = 7.4): 0.2847604
• Log P: 0.4450805
• 摩尔折射率: 102.9263 cm^3
• 极化性: 37.93464 Å^3
• 极化表面积: 80.29 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: -1.13
• LOG S: -2.25
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5