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

• ChemBase编号: 754972
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c12n(nc(c1)CNC(=O)CC(n1c(ncc1)C)C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CC(n1ccnc1C)C
• InChI: InChI=1S/C19H30N6O/c1-4-7-23-8-5-9-25-18(14-23)12-17(22-25)13-21-19(26)11-15(2)24-10-6-20-16(24)3/h6,10,12,15H,4-5,7-9,11,13-14H2,1-3H3,(H,21,26)
• InChIKey: VZNAQRQLZJLDKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.349146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3284712
• LogD (pH = 7.4): -0.81567013
• Log P: 0.6127892
• 摩尔折射率: 113.8549 cm^3
• 极化性: 39.32939 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.15
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7