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

• ChemBase编号: 565408
• 分子式: C17H25ClN6O
• 平均质量: 364.873
• 单一同位素质量: 364.17783713
• SMILES: c12n(nc(c1)CNC(=O)CCn1ncc(c1)Cl)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C17H25ClN6O/c1-2-5-22-6-3-7-24-16(13-22)9-15(21-24)11-19-17(25)4-8-23-12-14(18)10-20-23/h9-10,12H,2-8,11,13H2,1H3,(H,19,25)
• InChIKey: IDFSMYHSAFGZSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9322819
• LogD (pH = 7.4): -0.19470158
• Log P: 0.9998481
• 摩尔折射率: 120.8521 cm^3
• 极化性: 37.647507 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.48478

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.65
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7