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

• ChemBase编号: 453069
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2occc2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: O=C(c1ccco1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C18H21N7O2/c26-18(15-2-1-9-27-15)23-7-5-13(6-8-23)17-22-21-16(25(17)14-3-4-14)10-24-12-19-11-20-24/h1-2,9,11-14H,3-8,10H2
• InChIKey: VQBINUILYSEMBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12680623
• LogD (pH = 7.4): -0.1264538
• Log P: -0.1264493
• 摩尔折射率: 110.8536 cm^3
• 极化性: 36.13687 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: -0.64
• LOG S: -2.64
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5