1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 338955
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC(C(=O)O)CNCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCNCC(C1)C(=O)O
• InChI: InChI=1S/C14H21N5O3/c1-18-4-2-11-10(8-18)12(17-16-11)13(20)19-5-3-15-6-9(7-19)14(21)22/h9,15H,2-8H2,1H3,(H,16,17)(H,21,22)
• InChIKey: YULVGVJXNVXYQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,4-diazepane-6-carboxylic acid
• 别名: 1-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.816261
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.273971
• LogD (pH = 7.4): -3.8922043
• Log P: -3.8486476
• 摩尔折射率: 81.6817 cm^3
• 极化性: 30.505177 Å^3
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.63
• LOG S: -0.51
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 2