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

• ChemBase编号: 414308
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c12n(nc(c1)CNC(=O)CN1C(=O)CCCCC1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CN1CCCCCC1=O
• InChI: InChI=1S/C19H31N5O2/c1-2-8-22-9-6-11-24-17(14-22)12-16(21-24)13-20-18(25)15-23-10-5-3-4-7-19(23)26/h12H,2-11,13-15H2,1H3,(H,20,25)
• InChIKey: LGQMUWOLAWNPNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.817539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6412263
• LogD (pH = 7.4): -0.9036603
• Log P: 0.29088897
• 摩尔折射率: 112.7431 cm^3
• 极化性: 39.01383 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.24
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6