N-({7-[(3-chlorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 532796
• 分子式: C21H24ClN5O2
• 平均质量: 413.90056
• 单一同位素质量: 413.16185271
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(Cc1cc(Cl)ccc1)CC2
• Canonical SMILES: Clc1cccc(c1)CN1CCn2c(CC1)nnc2CNC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C21H24ClN5O2/c1-14-10-18(15(2)29-14)21(28)23-12-20-25-24-19-6-7-26(8-9-27(19)20)13-16-4-3-5-17(22)11-16/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,23,28)
• InChIKey: MCKWUEIYWYFIFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(3-chlorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-({7-[(3-chlorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• 别名: N-{[7-(3-chlorobenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.447083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48655397
• LogD (pH = 7.4): 1.2722971
• Log P: 1.9378932
• 摩尔折射率: 114.8707 cm^3
• 极化性: 42.271626 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -5.19
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5