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

• ChemBase编号: 837385
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)CC1CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)CC1CC1
• InChI: InChI=1S/C14H21N3O2/c18-14(19)5-4-12-8-13-10-16(9-11-2-3-11)6-1-7-17(13)15-12/h8,11H,1-7,9-10H2,(H,18,19)
• InChIKey: HEYULOCGSXPPDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(cyclopropylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(cyclopropylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(cyclopropylmethyl)-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: 3.8686705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8458658
• LogD (pH = 7.4): -1.868044
• Log P: -1.8410599
• 摩尔折射率: 83.7048 cm^3
• 极化性: 27.903769 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -3.75
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5