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

• ChemBase编号: 338552
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1c(cc(cc1)OC)OC)C2
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C19H23N3O5/c1-26-15-5-6-16(17(11-15)27-2)19(25)21-8-3-9-22-14(12-21)10-13(20-22)4-7-18(23)24/h5-6,10-11H,3-4,7-9,12H2,1-2H3,(H,23,24)
• InChIKey: AZZMJOSAKMUWMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.8985007
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7380191
• LogD (pH = 7.4): -2.3434348
• Log P: 0.87289774
• 摩尔折射率: 109.6309 cm^3
• 极化性: 37.34644 Å^3
• 极化表面积: 93.89 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.49
• 极化表面积: 93.89 Å^2