N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 499400
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: c1(c(nc(s1)OC)C)C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: COc1nc(c(s1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C)C
• InChI: InChI=1S/C16H21N5O3S/c1-10-14(25-16(18-10)24-3)15(23)17-8-12-7-13-9-20(11(2)22)5-4-6-21(13)19-12/h7H,4-6,8-9H2,1-3H3,(H,17,23)
• InChIKey: JGMZPZTUYGFAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.02
• 极化表面积: 89.35 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.171683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29275307
• LogD (pH = 7.4): -0.29272562
• Log P: -0.29272464
• 摩尔折射率: 104.1352 cm^3
• 极化性: 35.14598 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4