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

• ChemBase编号: 744560
• 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)C(C)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1nccn1C(C)C
• InChI: InChI=1S/C18H28N6O2/c1-14(2)23-8-5-19-17(23)12-22-6-4-7-24-16(11-22)9-15(21-24)10-20-18(25)13-26-3/h5,8-9,14H,4,6-7,10-13H2,1-3H3,(H,20,25)
• InChIKey: AORDUESYAAWVSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(5-{[1-(propan-2-yl)-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: N-({5-[(1-isopropylimidazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• 别名: N-({5-[(1-isopropyl-1H-imidazol-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.876801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5717956
• LogD (pH = 7.4): -0.40401092
• Log P: -0.32086745
• 摩尔折射率: 111.0849 cm^3
• 极化性: 38.194534 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.52
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7