3-{5-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 728407
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H21N5O4/c1-12-3-5-17(28-12)15-10-16(21-20-15)19(27)23-7-2-8-24-14(11-23)9-13(22-24)4-6-18(25)26/h3,5,9-10H,2,4,6-8,11H2,1H3,(H,20,21)(H,25,26)
• InChIKey: FOWFLUQALAWREX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-(5-{[3-(5-methyl-2-furyl)-1H-pyrazol-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: 3.922163
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8829592
• LogD (pH = 7.4): -2.5212576
• Log P: 0.70530903
• 摩尔折射率: 112.5742 cm^3
• 极化性: 38.694405 Å^3
• 极化表面积: 117.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.93
• 极化表面积: 117.25 Å^2
• 可自由旋转的化学键: 5