2-[4-(propan-2-yl)phenyl]-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase编号: 488043
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c12n(nc(c1)CNC(=O)Cc1ccc(cc1)C(C)C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H32N4O/c1-4-10-25-11-5-12-26-21(16-25)14-20(24-26)15-23-22(27)13-18-6-8-19(9-7-18)17(2)3/h6-9,14,17H,4-5,10-13,15-16H2,1-3H3,(H,23,27)
• InChIKey: WHJJQLAVCANFBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(propan-2-yl)phenyl]-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(4-isopropylphenyl)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-(4-isopropylphenyl)-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.442527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2035893
• LogD (pH = 7.4): 1.9411554
• Log P: 3.1357048
• 摩尔折射率: 121.8583 cm^3
• 极化性: 42.517147 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.17
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7