5-(1H-imidazol-1-ylmethyl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]furan-2-carboxamide

• ChemBase编号: 769056
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(C(=O)N[C@H]2CC[C@H](n3cnnc3)CC2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1ccnc1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C17H20N6O2/c24-17(16-6-5-15(25-16)9-22-8-7-18-10-22)21-13-1-3-14(4-2-13)23-11-19-20-12-23/h5-8,10-14H,1-4,9H2,(H,21,24)/t13-,14-
• InChIKey: UWLAYAAVMOOIGW-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]furan-2-carboxamide
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]furan-2-carboxamide
• 别名: 5-(1H-imidazol-1-ylmethyl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.366934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6198196
• LogD (pH = 7.4): -0.15497595
• Log P: -0.09338162
• 摩尔折射率: 93.3137 cm^3
• 极化性: 34.040016 Å^3
• 极化表面积: 90.77 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: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.62
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 5