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

• ChemBase编号: 549995
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: c1(n2c(nn1)CCN(CC2)CC(C)C)C(NC(=O)C(C)C)C
• Canonical SMILES: CC(CN1CCn2c(CC1)nnc2C(NC(=O)C(C)C)C)C
• InChI: InChI=1S/C16H29N5O/c1-11(2)10-20-7-6-14-18-19-15(21(14)9-8-20)13(5)17-16(22)12(3)4/h11-13H,6-10H2,1-5H3,(H,17,22)
• InChIKey: OXSUQMPMXACJOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.34583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6088779
• LogD (pH = 7.4): 0.14120202
• Log P: 1.2724222
• 摩尔折射率: 89.4095 cm^3
• 极化性: 33.893425 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.42
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3