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

• ChemBase编号: 335840
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(c(n(nc1C)C)C)CN1Cc2n(nc(c2)CNC(=O)COC)CCC1
• Canonical SMILES: COCC(=O)NCc1cc2n(n1)CCCN(C2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H28N6O2/c1-13-17(14(2)22(3)20-13)11-23-6-5-7-24-16(10-23)8-15(21-24)9-19-18(25)12-26-4/h8H,5-7,9-12H2,1-4H3,(H,19,25)
• InChIKey: GUXCKIDXYOHVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({5-[(trimethyl-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-[(trimethylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-methoxy-N-({5-[(1,3,5-trimethyl-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: 12.807009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4088316
• LogD (pH = 7.4): -0.81417173
• Log P: -0.5138314
• 摩尔折射率: 123.3836 cm^3
• 极化性: 38.03238 Å^3
• 极化表面积: 77.21 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: 5
• 质子供体: 1
• Log P: -1.21
• LOG S: -2.1
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6