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

• ChemBase编号: 736881
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)CCCn1c(ncc1)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)CCCn1ccnc1C
• InChI: InChI=1S/C17H25N5O2/c1-14-18-6-11-21(14)9-2-7-20-8-3-10-22-16(13-20)12-15(19-22)4-5-17(23)24/h6,11-12H,2-5,7-10,13H2,1H3,(H,23,24)
• InChIKey: LMJNJUJVYSFXSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[3-(2-methyl-1H-imidazol-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-(2-methylimidazol-1-yl)propyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[3-(2-methyl-1H-imidazol-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: 3.8688338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.301912
• LogD (pH = 7.4): -2.1062255
• Log P: -2.10087
• 摩尔折射率: 103.0094 cm^3
• 极化性: 34.89086 Å^3
• 极化表面积: 76.18 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: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -4.94
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7