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

• ChemBase编号: 525790
• 分子式: C27H28N6O2
• 平均质量: 468.55022
• 单一同位素质量: 468.22737417
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(OCc2ccccc2)cc1)CNC(=O)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C27H28N6O2/c34-27(24-8-4-5-14-28-24)29-18-26-31-30-25-13-15-32(16-17-33(25)26)19-21-9-11-23(12-10-21)35-20-22-6-2-1-3-7-22/h1-12,14H,13,15-20H2,(H,29,34)
• InChIKey: XIZCEZCBFOQPCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[4-(benzyloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: N-[(7-{[4-(benzyloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine-2-carboxamide
• 别名: N-({7-[4-(benzyloxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.421071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.04685155
• LogD (pH = 7.4): 1.8129138
• Log P: 2.52946
• 摩尔折射率: 135.8 cm^3
• 极化性: 51.18222 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.42
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8