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

• ChemBase编号: 701489
• 分子式: C16H21ClN4O2S
• 平均质量: 368.88154
• 单一同位素质量: 368.10737461
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1sc(cc1)Cl
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C16H21ClN4O2S/c1-23-11-16(22)18-8-12-7-13-9-20(5-2-6-21(13)19-12)10-14-3-4-15(17)24-14/h3-4,7H,2,5-6,8-11H2,1H3,(H,18,22)
• InChIKey: KTBCDJLBBNSHHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(5-chlorothiophen-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• IUPAC传统名: N-({5-[(5-chlorothiophen-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• 别名: N-({5-[(5-chloro-2-thienyl)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: 12.82951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27351466
• LogD (pH = 7.4): 1.3456368
• Log P: 1.4102991
• 摩尔折射率: 105.5936 cm^3
• 极化性: 36.565533 Å^3
• 极化表面积: 59.39 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: 0.24
• LOG S: -3.4
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6