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

• ChemBase编号: 347815
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: c1(c(nc(s1)OC)C)C(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: COc1nc(c(s1)C(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C)C
• InChI: InChI=1S/C18H27N5O2S/c1-12(2)10-22-6-5-7-23-15(11-22)8-14(21-23)9-19-17(24)16-13(3)20-18(25-4)26-16/h8,12H,5-7,9-11H2,1-4H3,(H,19,24)
• InChIKey: WYUDCTPVCWRGIB-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• Acid pKa: 13.171746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1401339
• LogD (pH = 7.4): 0.6132651
• Log P: 1.7246842
• 摩尔折射率: 113.6082 cm^3
• 极化性: 38.97745 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.42
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6