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

• ChemBase编号: 501731
• 分子式: C27H28N6O
• 平均质量: 452.55082
• 单一同位素质量: 452.23245955
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(CC2)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(c1cccnc1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H28N6O/c34-27(24-7-4-14-28-19-24)29-15-12-25-30-31-26-13-16-32(17-18-33(25)26)20-21-8-10-23(11-9-21)22-5-2-1-3-6-22/h1-11,14,19H,12-13,15-18,20H2,(H,29,34)
• InChIKey: BBSMXVJAOFUGNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.841566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08619721
• LogD (pH = 7.4): 1.6900787
• Log P: 2.461046
• 摩尔折射率: 134.9318 cm^3
• 极化性: 51.878353 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: 2.16
• LOG S: -5.64
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7