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

• ChemBase编号: 538343
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c1(n2c(nn1)CCN(CC2)CCC(C)C)C(NC(=O)C(C)C)C
• Canonical SMILES: CC(CCN1CCn2c(CC1)nnc2C(NC(=O)C(C)C)C)C
• InChI: InChI=1S/C17H31N5O/c1-12(2)6-8-21-9-7-15-19-20-16(22(15)11-10-21)14(5)18-17(23)13(3)4/h12-14H,6-11H2,1-5H3,(H,18,23)
• InChIKey: OQCCKRMRECMPAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.086327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2895398
• LogD (pH = 7.4): 0.4490708
• Log P: 1.6390371
• 摩尔折射率: 94.0875 cm^3
• 极化性: 35.732967 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.91
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4