N-({7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide

• ChemBase编号: 490442
• 分子式: C24H26ClN5O
• 平均质量: 435.94914
• 单一同位素质量: 435.18258816
• SMILES: n12c(nnc1CCN(C/C(=C/c1ccccc1)/Cl)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C24H26ClN5O/c25-21(15-19-7-3-1-4-8-19)18-29-12-11-22-27-28-23(30(22)14-13-29)17-26-24(31)16-20-9-5-2-6-10-20/h1-10,15H,11-14,16-18H2,(H,26,31)/b21-15-
• InChIKey: GDIATVBUWAGYAO-QNGOZBTKSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide
• IUPAC传统名: N-({7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide
• 别名: N-({7-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.79843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6976504
• LogD (pH = 7.4): 2.5826201
• Log P: 2.6213243
• 摩尔折射率: 126.3393 cm^3
• 极化性: 47.367958 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.7
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7