3-cyclopentaneamido-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

• ChemBase编号: 743722
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1cc(NC(=O)C2CCCC2)ccc1)C
• Canonical SMILES: O=C(C1CCCC1)Nc1cccc(c1)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C20H27N5O2/c1-14(2)25-13-21-23-18(25)12-24(3)20(27)16-9-6-10-17(11-16)22-19(26)15-7-4-5-8-15/h6,9-11,13-15H,4-5,7-8,12H2,1-3H3,(H,22,26)
• InChIKey: UAVIEXAIZVNAMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentaneamido-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
• IUPAC传统名: 3-cyclopentaneamido-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylbenzamide
• 别名: 3-[(cyclopentylcarbonyl)amino]-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.671923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8935467
• LogD (pH = 7.4): 1.8936574
• Log P: 1.8936591
• 摩尔折射率: 107.5687 cm^3
• 极化性: 39.344532 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.94
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6