3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide

• ChemBase编号: 761176
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c12n(nc(c1)CNC(=O)CCc1n(cnn1)C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CCc1nncn1C
• InChI: InChI=1S/C17H27N7O/c1-3-7-23-8-4-9-24-15(12-23)10-14(21-24)11-18-17(25)6-5-16-20-19-13-22(16)2/h10,13H,3-9,11-12H2,1-2H3,(H,18,25)
• InChIKey: ALOJDEAVXCHUBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• 别名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.229973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5866601
• LogD (pH = 7.4): -1.8489224
• Log P: -0.6543708
• 摩尔折射率: 109.7616 cm^3
• 极化性: 36.623566 Å^3
• 极化表面积: 80.87 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: 5
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.35
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7