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

• ChemBase编号: 502093
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12n(nc(c1)CNC(=O)CN1c3c(CC1)cccc3)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CN1CCc2c1cccc2
• InChI: InChI=1S/C21H29N5O/c1-2-9-24-10-5-11-26-19(15-24)13-18(23-26)14-22-21(27)16-25-12-8-17-6-3-4-7-20(17)25/h3-4,6-7,13H,2,5,8-12,14-16H2,1H3,(H,22,27)
• InChIKey: VGMOCLFWIHYRBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-indol-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-dihydroindol-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-indol-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: 13.918772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0532523
• LogD (pH = 7.4): 0.68431383
• Log P: 1.8788631
• 摩尔折射率: 120.1827 cm^3
• 极化性: 41.080997 Å^3
• 极化表面积: 53.4 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: 1.43
• LOG S: -3.1
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6