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

• ChemBase编号: 391003
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c12n(nc(c1)CNC(=O)Cc1ccc(Cl)cc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN4O/c1-2-8-23-9-3-10-24-18(14-23)12-17(22-24)13-21-19(25)11-15-4-6-16(20)7-5-15/h4-7,12H,2-3,8-11,13-14H2,1H3,(H,21,25)
• InChIKey: QVMLEMOZTHEUDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-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-chlorophenyl)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-(4-chlorophenyl)-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: 13.556134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43737495
• LogD (pH = 7.4): 1.3001908
• Log P: 2.4947402
• 摩尔折射率: 112.4723 cm^3
• 极化性: 38.926918 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.48
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6