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

• ChemBase编号: 603604
• 分子式: C27H33N5O
• 平均质量: 443.58382
• 单一同位素质量: 443.2685107
• SMILES: n12c(nnc1CCN(C/C(=C/c1ccccc1)/C)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCn2c(CC1)nnc2C(NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C27H33N5O/c1-21(19-24-11-7-4-8-12-24)20-31-16-15-25-29-30-27(32(25)18-17-31)22(2)28-26(33)14-13-23-9-5-3-6-10-23/h3-12,19,22H,13-18,20H2,1-2H3,(H,28,33)/b21-19+
• InChIKey: CHFPCCGUJJPDDB-XUTLUUPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3966643
• LogD (pH = 7.4): 3.1195467
• Log P: 3.6412554
• 摩尔折射率: 135.0 cm^3
• 极化性: 51.08645 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.43
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8