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

• ChemBase编号: 780883
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1ccc(N3CCCC3)cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C21H26N4O3/c26-20(27)9-6-17-14-19-15-24(12-3-13-25(19)22-17)21(28)16-4-7-18(8-5-16)23-10-1-2-11-23/h4-5,7-8,14H,1-3,6,9-13,15H2,(H,26,27)
• InChIKey: NCVOCDRKBFOSHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[4-(pyrrolidin-1-yl)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[4-(pyrrolidin-1-yl)benzoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[4-(1-pyrrolidinyl)benzoyl]-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: 4.1366844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14385653
• LogD (pH = 7.4): -1.4818295
• Log P: 1.2201172
• 摩尔折射率: 118.6741 cm^3
• 极化性: 40.03164 Å^3
• 极化表面积: 78.67 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: 0.49
• LOG S: -2.41
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5