3-[5-(3-cyclohexylpropanoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase编号: 747393
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)CCC1CCCCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C19H29N3O3/c23-18(9-7-15-5-2-1-3-6-15)21-11-4-12-22-17(14-21)13-16(20-22)8-10-19(24)25/h13,15H,1-12,14H2,(H,24,25)
• InChIKey: NJYHXHVZJLHNRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3-cyclohexylpropanoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(3-cyclohexylpropanoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(3-cyclohexylpropanoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9414716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.511542
• LogD (pH = 7.4): -1.1128141
• Log P: 2.080738
• 摩尔折射率: 106.4123 cm^3
• 极化性: 36.881546 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.78
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6