2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide

• ChemBase编号: 688234
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCC1(CC1)Cn1nccc1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C20H24N6O2/c1-16-23-26(19(28)25(16)12-17-6-3-2-4-7-17)13-18(27)21-14-20(8-9-20)15-24-11-5-10-22-24/h2-7,10-11H,8-9,12-15H2,1H3,(H,21,27)
• InChIKey: DKVYNLRZNGLLSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.082358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3040406
• LogD (pH = 7.4): 1.3041718
• Log P: 1.3041735
• 摩尔折射率: 115.19 cm^3
• 极化性: 39.829773 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.64
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 8