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

• ChemBase编号: 425182
• 分子式: C19H21N7O3
• 平均质量: 395.41514
• 单一同位素质量: 395.17058757
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1ccc(Cn3nnnc3)cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C19H21N7O3/c27-18(28)7-6-16-10-17-12-24(8-1-9-26(17)21-16)19(29)15-4-2-14(3-5-15)11-25-13-20-22-23-25/h2-5,10,13H,1,6-9,11-12H2,(H,27,28)
• InChIKey: CPVAMYBMPRFMQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[4-(1H-tetrazol-1-ylmethyl)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: 3.9203842
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2974793
• LogD (pH = 7.4): -2.9126842
• Log P: 0.29217926
• 摩尔折射率: 128.7937 cm^3
• 极化性: 38.754456 Å^3
• 极化表面积: 119.03 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: 7
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.64
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 6