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

• ChemBase编号: 691275
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)CCCn1nnnc1C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)CCCn1nnnc1C
• InChI: InChI=1S/C15H23N7O2/c1-12-16-18-19-21(12)8-2-6-20-7-3-9-22-14(11-20)10-13(17-22)4-5-15(23)24/h10H,2-9,11H2,1H3,(H,23,24)
• InChIKey: KKCKYSGAJYHFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-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: 3.8690164
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2545168
• LogD (pH = 7.4): -3.315186
• Log P: -3.2509239
• 摩尔折射率: 112.6345 cm^3
• 极化性: 33.205303 Å^3
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.8
• LOG S: -4.33
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 7