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

• ChemBase编号: 417821
• 分子式: C25H26N6O
• 平均质量: 426.51354
• 单一同位素质量: 426.21680948
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(Cc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C(c1cccnc1)NCCc1nnc2n1CCN(CC2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H26N6O/c32-25(20-8-4-12-26-17-20)27-13-10-23-28-29-24-11-14-30(15-16-31(23)24)18-21-7-3-6-19-5-1-2-9-22(19)21/h1-9,12,17H,10-11,13-16,18H2,(H,27,32)
• InChIKey: RDAUNYSFQZVSAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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-(1-naphthylmethyl)-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): -0.6466158
• LogD (pH = 7.4): 1.1201297
• Log P: 1.8032973
• 摩尔折射率: 126.2458 cm^3
• 极化性: 48.427315 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -4.86
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6