N-{2-[7-(cyclohex-3-en-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: 385903
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(CC2)CC1CC=CCC1
• Canonical SMILES: O=C(c1cccnc1)NCCc1nnc2n1CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C21H28N6O/c28-21(18-7-4-10-22-15-18)23-11-8-19-24-25-20-9-12-26(13-14-27(19)20)16-17-5-2-1-3-6-17/h1-2,4,7,10,15,17H,3,5-6,8-9,11-14,16H2,(H,23,28)
• InChIKey: ZFUUDGJNJDCJRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(cyclohex-3-en-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-(cyclohex-3-en-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-(3-cyclohexen-1-ylmethyl)-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: 13.841572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3725026
• LogD (pH = 7.4): -0.7815766
• Log P: 0.8417091
• 摩尔折射率: 112.0446 cm^3
• 极化性: 41.403446 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: 0.54
• LOG S: -4.14
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6