N-cyclopentyl-3-{5-[2-(methylsulfanyl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 591657
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCCN(C2)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1CCCn2c(C1)cc(n2)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C18H28N4O2S/c1-25-13-18(24)21-9-4-10-22-16(12-21)11-15(20-22)7-8-17(23)19-14-5-2-3-6-14/h11,14H,2-10,12-13H2,1H3,(H,19,23)
• InChIKey: OBHFGHVFDVHKBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{5-[2-(methylsulfanyl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-cyclopentyl-3-{5-[2-(methylsulfanyl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-cyclopentyl-3-{5-[(methylthio)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.382876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71902657
• LogD (pH = 7.4): 0.71907514
• Log P: 0.71907574
• 摩尔折射率: 111.6463 cm^3
• 极化性: 38.794502 Å^3
• 极化表面积: 67.23 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: 0.69
• LOG S: -2.45
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6