N-[1-(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: 393225
• 分子式: C25H32N6O
• 平均质量: 432.56118
• 单一同位素质量: 432.26375967
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(CC(C)C)cc1)C(NC(=O)c1cnccc1)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccnc1)C)C
• InChI: InChI=1S/C25H32N6O/c1-18(2)15-20-6-8-21(9-7-20)17-30-12-10-23-28-29-24(31(23)14-13-30)19(3)27-25(32)22-5-4-11-26-16-22/h4-9,11,16,18-19H,10,12-15,17H2,1-3H3,(H,27,32)
• InChIKey: JHAJQWVRFWOSST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(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-[1-(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-{1-[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: 13.791164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36150834
• LogD (pH = 7.4): 2.1309946
• Log P: 2.83515
• 摩尔折射率: 128.3819 cm^3
• 极化性: 48.199703 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.01
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6