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]oxane-4-carboxamide

• ChemBase编号: 688692
• 分子式: C25H37N5O2
• 平均质量: 439.59358
• 单一同位素质量: 439.29472545
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(CC(C)C)cc1)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCOCC1)C)C
• InChI: InChI=1S/C25H37N5O2/c1-18(2)16-20-4-6-21(7-5-20)17-29-11-8-23-27-28-24(30(23)13-12-29)19(3)26-25(31)22-9-14-32-15-10-22/h4-7,18-19,22H,8-17H2,1-3H3,(H,26,31)
• InChIKey: LIVJZXGWNHYUCS-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]oxane-4-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]oxane-4-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}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.02746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1510633
• LogD (pH = 7.4): 1.9155604
• Log P: 2.6196537
• 摩尔折射率: 128.619 cm^3
• 极化性: 48.891716 Å^3
• 极化表面积: 72.28 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: 1.3
• LOG S: -4.22
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6