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

• ChemBase编号: 711518
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1oc(cc1)Cn1nccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C19H21N5O4/c25-18(26)6-3-14-11-15-12-22(8-2-10-24(15)21-14)19(27)17-5-4-16(28-17)13-23-9-1-7-20-23/h1,4-5,7,9,11H,2-3,6,8,10,12-13H2,(H,25,26)
• InChIKey: YZGSQTSYKCHKET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-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: 3.8139088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3782842
• LogD (pH = 7.4): -2.9399903
• Log P: 0.20442897
• 摩尔折射率: 122.4889 cm^3
• 极化性: 37.384033 Å^3
• 极化表面积: 106.39 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: 6
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.89
• 极化表面积: 106.39 Å^2
• 可自由旋转的化学键: 6