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

• ChemBase编号: 583579
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1cc(c(cc1)C)Cl)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C18H20ClN3O3/c1-12-3-4-13(9-16(12)19)18(25)21-7-2-8-22-15(11-21)10-14(20-22)5-6-17(23)24/h3-4,9-10H,2,5-8,11H2,1H3,(H,23,24)
• InChIKey: IUBFURVWHYENHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3-chloro-4-methylbenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(3-chloro-4-methylbenzoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(3-chloro-4-methylbenzoyl)-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: 3.9173517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7131066
• LogD (pH = 7.4): -0.9007611
• Log P: 2.3057063
• 摩尔折射率: 106.5505 cm^3
• 极化性: 35.92973 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.9
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4