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

• ChemBase编号: 399179
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C)C
• InChI: InChI=1S/C18H26N6O2/c1-4-6-23-12-17(13(2)20-23)18(26)19-10-15-9-16-11-22(14(3)25)7-5-8-24(16)21-15/h9,12H,4-8,10-11H2,1-3H3,(H,19,26)
• InChIKey: OEXVJZUIKJJHLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.298049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30350897
• LogD (pH = 7.4): -0.3033477
• Log P: -0.30334514
• 摩尔折射率: 121.3822 cm^3
• 极化性: 36.99271 Å^3
• 极化表面积: 85.05 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: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.35
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5