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

• ChemBase编号: 505736
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(CC2)CC(CCC=C(C)C)C
• Canonical SMILES: CC(CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cccnc1)CCC=C(C)C
• InChI: InChI=1S/C23H34N6O/c1-18(2)6-4-7-19(3)17-28-13-10-22-27-26-21(29(22)15-14-28)9-12-25-23(30)20-8-5-11-24-16-20/h5-6,8,11,16,19H,4,7,9-10,12-15,17H2,1-3H3,(H,25,30)
• InChIKey: UDOUZIZIPVYVDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(2,6-dimethylhept-5-en-1-yl)-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-(2,6-dimethylhept-5-en-1-yl)-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-(2,6-dimethyl-5-hepten-1-yl)-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: 13.84157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1123658
• LogD (pH = 7.4): 0.560633
• Log P: 1.9933649
• 摩尔折射率: 122.7298 cm^3
• 极化性: 45.81204 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.04
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9