N-(propan-2-yl)-1-[(1s,4s)-4-[2-(1-methyl-1H-pyrrol-3-yl)acetamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 742570
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)Cc2cn(cc2)C)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)Cc1ccn(c1)C)C
• InChI: InChI=1S/C19H28N6O2/c1-13(2)20-19(27)17-12-25(23-22-17)16-6-4-15(5-7-16)21-18(26)10-14-8-9-24(3)11-14/h8-9,11-13,15-16H,4-7,10H2,1-3H3,(H,20,27)(H,21,26)/t15-,16+
• InChIKey: FQAZJIUBLLIRRA-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-[(1s,4s)-4-[2-(1-methyl-1H-pyrrol-3-yl)acetamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[(1s,4s)-4-[2-(1-methylpyrrol-3-yl)acetamido]cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-(cis-4-{[(1-methyl-1H-pyrrol-3-yl)acetyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5161961
• LogD (pH = 7.4): 1.5161827
• Log P: 1.5161965
• 摩尔折射率: 114.2513 cm^3
• 极化性: 38.856434 Å^3
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.61
• LOG S: -4.89
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 5