methyl 1-[4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate

• ChemBase编号: 724262
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C1(C(=O)N2CCC(c3n(c(=O)[nH]n3)Cc3ccccc3)CC2)(CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1(CC1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H24N4O4/c1-28-18(26)20(9-10-20)17(25)23-11-7-15(8-12-23)16-21-22-19(27)24(16)13-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,22,27)
• InChIKey: CZGJWJCIOVFQLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
• IUPAC传统名: methyl 1-[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
• 别名: methyl 1-{[4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}cyclopropanecarboxylate

理论计算性质

JChem

• Acid pKa: 10.499121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7752041
• LogD (pH = 7.4): 1.7748885
• Log P: 1.7752081
• 摩尔折射率: 101.0589 cm^3
• 极化性: 39.026253 Å^3
• 极化表面积: 91.31 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: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.26
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 6