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

• ChemBase编号: 483461
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1cc3nc([nH]c3cc1)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C19H21N5O3/c1-12-20-16-5-3-13(9-17(16)21-12)19(27)23-7-2-8-24-15(11-23)10-14(22-24)4-6-18(25)26/h3,5,9-10H,2,4,6-8,11H2,1H3,(H,20,21)(H,25,26)
• InChIKey: RYNXHEHLMQSHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-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: 3.8834593
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0357728
• LogD (pH = 7.4): -2.4665768
• Log P: -0.8578247
• 摩尔折射率: 110.0557 cm^3
• 极化性: 38.328075 Å^3
• 极化表面积: 104.11 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: 5
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.62
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4