N-[2-(7-{[4-(2-methylpropyl)phenyl]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: 433018
• 分子式: C25H32N6O
• 平均质量: 432.56118
• 单一同位素质量: 432.26375967
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(CC2)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cccnc1)C
• InChI: InChI=1S/C25H32N6O/c1-19(2)16-20-5-7-21(8-6-20)18-30-13-10-24-29-28-23(31(24)15-14-30)9-12-27-25(32)22-4-3-11-26-17-22/h3-8,11,17,19H,9-10,12-16,18H2,1-2H3,(H,27,32)
• InChIKey: UCSRESDSMBLWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[4-(2-methylpropyl)phenyl]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-(2-methylpropyl)phenyl]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-isobutylbenzyl)-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): -0.029709399
• LogD (pH = 7.4): 1.7455658
• Log P: 2.5033984
• 摩尔折射率: 128.5874 cm^3
• 极化性: 48.20093 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.18
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7