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

• ChemBase编号: 713396
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(CC2)COC)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: COCC1(CC1)C(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C20H28N6O2/c1-28-13-20(6-7-20)19(27)25-9-4-15(5-10-25)18-23-22-17(26(18)16-2-3-16)12-24-11-8-21-14-24/h8,11,14-16H,2-7,9-10,12-13H2,1H3
• InChIKey: CWMRSXMHSIOADH-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-(methoxymethyl)cyclopropanecarbonyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{[1-(methoxymethyl)cyclopropyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.50429386
• LogD (pH = 7.4): -0.039547782
• Log P: 0.021161111
• 摩尔折射率: 105.9923 cm^3
• 极化性: 39.89009 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.65
• LOG S: -2.76
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7