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

• ChemBase编号: 707322
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c12n(nc(c1)CNC(=O)CC1c3c(CC1)cccc3)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C22H30N4O/c1-2-10-25-11-5-12-26-20(16-25)14-19(24-26)15-23-22(27)13-18-9-8-17-6-3-4-7-21(17)18/h3-4,6-7,14,18H,2,5,8-13,15-16H2,1H3,(H,23,27)
• InChIKey: TYHDTULGTZAWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-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: 15.604319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26013672
• LogD (pH = 7.4): 1.4774295
• Log P: 2.671979
• 摩尔折射率: 120.0561 cm^3
• 极化性: 41.786205 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: 2.41
• LOG S: -3.93
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6