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

• ChemBase编号: 515148
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(CC2)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C22H31N5O/c28-22(19-9-4-10-19)23-13-11-20-24-25-21-12-15-26(16-17-27(20)21)14-5-8-18-6-2-1-3-7-18/h1-3,6-7,19H,4-5,8-17H2,(H,23,28)
• InChIKey: OLVGWJHQUDXENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(3-phenylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclobutanecarboxamide
• IUPAC传统名: N-{2-[7-(3-phenylpropyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclobutanecarboxamide
• 别名: N-{2-[7-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.547696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.77795917
• LogD (pH = 7.4): 0.9648318
• Log P: 2.1349132
• 摩尔折射率: 112.6382 cm^3
• 极化性: 42.680027 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -4.36
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8