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

• ChemBase编号: 456741
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(C(=O)C1=CCCC1)CC2
• Canonical SMILES: O=C(C1=CCCC1)N1CCc2n(CC1)c(nn2)CCNC(=O)c1cccnc1
• InChI: InChI=1S/C20H24N6O2/c27-19(16-6-3-9-21-14-16)22-10-7-17-23-24-18-8-11-25(12-13-26(17)18)20(28)15-4-1-2-5-15/h3-4,6,9,14H,1-2,5,7-8,10-13H2,(H,22,27)
• InChIKey: FCDLAIJSWIZEDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(cyclopent-1-ene-1-carbonyl)-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-(cyclopent-1-ene-1-carbonyl)-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-cyclopenten-1-ylcarbonyl)-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): -0.1696257
• LogD (pH = 7.4): -0.16450289
• Log P: -0.16443697
• 摩尔折射率: 106.9313 cm^3
• 极化性: 39.43063 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.57
• LOG S: -4.8
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5