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

• ChemBase编号: 595571
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(c(n(nc1)CCC)C)CN1Cc2n(nc(c2)CNC(=O)COC)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCn2c(C1)cc(n2)CNC(=O)COC
• InChI: InChI=1S/C19H30N6O2/c1-4-6-24-15(2)16(10-21-24)12-23-7-5-8-25-18(13-23)9-17(22-25)11-20-19(26)14-27-3/h9-10H,4-8,11-14H2,1-3H3,(H,20,26)
• InChIKey: SVOVZTRYPBFWII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({5-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-methoxy-N-({5-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-methoxy-N-({5-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-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: 12.877856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6338928
• LogD (pH = 7.4): -0.053070843
• Log P: 0.23412879
• 摩尔折射率: 128.0647 cm^3
• 极化性: 39.94685 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.72
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 8