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

• ChemBase编号: 824490
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c12c(onc2C)nc(cc1C(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1)C
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)C(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C19H21N5O4/c1-11-8-15(17-12(2)22-28-18(17)20-11)19(27)23-6-3-7-24-14(10-23)9-13(21-24)4-5-16(25)26/h8-9H,3-7,10H2,1-2H3,(H,25,26)
• InChIKey: UBZGTFMSFCUPHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-{5-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-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: 3.843163
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6806659
• LogD (pH = 7.4): -3.2599576
• Log P: -0.015806502
• 摩尔折射率: 111.4529 cm^3
• 极化性: 37.80547 Å^3
• 极化表面积: 114.35 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: 7
• 质子供体: 1
• Log P: -0.82
• LOG S: -2.6
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 4