N-(1-{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}-2-methylpropyl)pyridine-2-carboxamide

• ChemBase编号: 492376
• 分子式: C25H29ClN6O
• 平均质量: 464.99036
• 单一同位素质量: 464.20913726
• SMILES: c1(n2c(nn1)CCN(C/C(=C/c1ccccc1)/Cl)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C25H29ClN6O/c1-18(2)23(28-25(33)21-10-6-7-12-27-21)24-30-29-22-11-13-31(14-15-32(22)24)17-20(26)16-19-8-4-3-5-9-19/h3-10,12,16,18,23H,11,13-15,17H2,1-2H3,(H,28,33)/b20-16-
• InChIKey: QYZCJEQIPZENJN-SILNSSARSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{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}-2-methylpropyl)pyridine-2-carboxamide
• IUPAC传统名: N-(1-{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}-2-methylpropyl)pyridine-2-carboxamide
• 别名: N-(1-{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}-2-methylpropyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.854795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3741941
• LogD (pH = 7.4): 3.229908
• Log P: 3.2655964
• 摩尔折射率: 133.2485 cm^3
• 极化性: 49.946625 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 3.14
• LOG S: -5.25
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6