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

• ChemBase编号: 746240
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCCn2c(C1)cc(n2)CNC(=O)COC
• InChI: InChI=1S/C18H28N6O2/c1-3-6-23-9-5-19-17(23)13-22-7-4-8-24-16(12-22)10-15(21-24)11-20-18(25)14-26-2/h5,9-10H,3-4,6-8,11-14H2,1-2H3,(H,20,25)
• InChIKey: ZNEVCZBQBFEHDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({5-[(1-propyl-1H-imidazol-2-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-[(1-propylimidazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-methoxy-N-({5-[(1-propyl-1H-imidazol-2-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: 12.878337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4585906
• LogD (pH = 7.4): -0.29698202
• Log P: -0.21492009
• 摩尔折射率: 111.1901 cm^3
• 极化性: 38.194733 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: -0.54
• LOG S: -2.68
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 8