5-phenyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 537031
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: [nH]1c(C(=O)N[C@@H]2CC[C@@H](n3cnnc3)CC2)ccc1c1ccccc1
• Canonical SMILES: O=C(c1ccc([nH]1)c1ccccc1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C19H21N5O/c25-19(18-11-10-17(23-18)14-4-2-1-3-5-14)22-15-6-8-16(9-7-15)24-12-20-21-13-24/h1-5,10-13,15-16,23H,6-9H2,(H,22,25)/t15-,16-
• InChIKey: KKXAECSADHVIOL-WKILWMFISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.52571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.663541
• LogD (pH = 7.4): 1.663797
• Log P: 1.6638032
• 摩尔折射率: 98.2312 cm^3
• 极化性: 37.58155 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.7
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4