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

• ChemBase编号: 443485
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(c(c(on1)C)CO)C(=O)NCc1nn2c(c1)CN(CCC2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1noc(c1CO)C
• InChI: InChI=1S/C17H25N5O3/c1-3-5-21-6-4-7-22-14(10-21)8-13(19-22)9-18-17(24)16-15(11-23)12(2)25-20-16/h8,23H,3-7,9-11H2,1-2H3,(H,18,24)
• InChIKey: BICLNHZADQCRHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.111767
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8389711
• LogD (pH = 7.4): -1.1014103
• Log P: 0.093137555
• 摩尔折射率: 106.6517 cm^3
• 极化性: 35.28525 Å^3
• 极化表面积: 96.42 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: 6
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.24
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 6