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

• ChemBase编号: 549143
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1sc2c(c1)cccc2
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C20H24N4O2S/c1-26-14-20(25)21-11-16-10-17-12-23(7-4-8-24(17)22-16)13-18-9-15-5-2-3-6-19(15)27-18/h2-3,5-6,9-10H,4,7-8,11-14H2,1H3,(H,21,25)
• InChIKey: TXIUUNFPDVQRIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(1-benzothiophen-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide
• IUPAC传统名: N-{[5-(1-benzothiophen-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide
• 别名: N-{[5-(1-benzothien-2-ylmethyl)-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: 13.247319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6607214
• LogD (pH = 7.4): 1.0937315
• Log P: 1.7358413
• 摩尔折射率: 117.8632 cm^3
• 极化性: 42.076927 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: 2.08
• LOG S: -3.78
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6