1-(4-chlorophenyl)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}cyclobutane-1-carboxamide

• ChemBase编号: 408278
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)C1(c2ccc(cc2)Cl)CCC1)C
• Canonical SMILES: CC(c1nncn1C(C)C)NC(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN4O/c1-12(2)23-11-20-22-16(23)13(3)21-17(24)18(9-4-10-18)14-5-7-15(19)8-6-14/h5-8,11-13H,4,9-10H2,1-3H3,(H,21,24)
• InChIKey: GVYVYHVLQVXBCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.222366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9960504
• LogD (pH = 7.4): 2.9961495
• Log P: 2.9961567
• 摩尔折射率: 96.4322 cm^3
• 极化性: 36.540897 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.03
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5