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

• ChemBase编号: 705534
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1sc(cc1)C1CCCC1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C21H30N4O2S/c1-27-15-21(26)22-12-17-11-18-13-24(9-4-10-25(18)23-17)14-19-7-8-20(28-19)16-5-2-3-6-16/h7-8,11,16H,2-6,9-10,12-15H2,1H3,(H,22,26)
• InChIKey: LAIMOIIBSMFVCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(5-cyclopentylthiophen-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-cyclopentylthiophen-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• 别名: N-({5-[(5-cyclopentyl-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: 13.072658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3042595
• LogD (pH = 7.4): 1.9964093
• Log P: 2.4431183
• 摩尔折射率: 123.0806 cm^3
• 极化性: 42.978687 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.46
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7