N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1,8-naphthyridine-2-carboxamide

• ChemBase编号: 719250
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1(cnnc1)[C@@H]1CC[C@@H](NC(=O)c2nc3ncccc3cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(n1)nccc2)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C17H18N6O/c24-17(15-8-3-12-2-1-9-18-16(12)22-15)21-13-4-6-14(7-5-13)23-10-19-20-11-23/h1-3,8-11,13-14H,4-7H2,(H,21,24)/t13-,14-
• InChIKey: CLGXYOJQNZWMML-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1,8-naphthyridine-2-carboxamide
• IUPAC传统名: N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-1,8-naphthyridine-2-carboxamide
• 别名: N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1,8-naphthyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.629525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7472643
• LogD (pH = 7.4): 0.7475252
• Log P: 0.74752855
• 摩尔折射率: 91.5464 cm^3
• 极化性: 33.992397 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.02
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 3