5-phenyl-4-(1H-1,2,3-triazole-5-carbonyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

• ChemBase编号: 793339
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: N1(C(=O)c2[nH]nnc2)C(c2c(NC(=O)C1)cccc2)c1ccccc1
• Canonical SMILES: O=C1Nc2ccccc2C(N(C1)C(=O)c1cnn[nH]1)c1ccccc1
• InChI: InChI=1S/C18H15N5O2/c24-16-11-23(18(25)15-10-19-22-21-15)17(12-6-2-1-3-7-12)13-8-4-5-9-14(13)20-16/h1-10,17H,11H2,(H,20,24)(H,19,21,22)
• InChIKey: AMBVBMZEMRPJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-4-(1H-1,2,3-triazole-5-carbonyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
• IUPAC传统名: 5-phenyl-4-(3H-1,2,3-triazole-4-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
• 别名: 5-phenyl-4-(1H-1,2,3-triazol-5-ylcarbonyl)-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one

理论计算性质

JChem

• Acid pKa: 6.109088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4693903
• LogD (pH = 7.4): 0.4193011
• Log P: 1.5623002
• 摩尔折射率: 94.051 cm^3
• 极化性: 34.292164 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.22
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2