3-methoxy-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]benzamide

• ChemBase编号: 375680
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(CC(C)C)cc1)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)CC(C)C)C
• InChI: InChI=1S/C27H35N5O2/c1-19(2)16-21-8-10-22(11-9-21)18-31-13-12-25-29-30-26(32(25)15-14-31)20(3)28-27(33)23-6-5-7-24(17-23)34-4/h5-11,17,19-20H,12-16,18H2,1-4H3,(H,28,33)
• InChIKey: WNSIZSXQVAHBGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-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]benzamide
• IUPAC传统名: 3-methoxy-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]benzamide
• 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}-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.544371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4265616
• LogD (pH = 7.4): 3.19106
• Log P: 3.8951511
• 摩尔折射率: 137.002 cm^3
• 极化性: 51.614174 Å^3
• 极化表面积: 72.28 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: 3.75
• LOG S: -5.59
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6