1-methyl-5-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 336485
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c12c(nn(c1CCN(C2)C(=O)CN1CCN(CCC1)C)C)C(=O)O
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C16H25N5O3/c1-18-5-3-6-20(9-8-18)11-14(22)21-7-4-13-12(10-21)15(16(23)24)17-19(13)2/h3-11H2,1-2H3,(H,23,24)
• InChIKey: KLHFIVFMOUIFQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-[(4-methyl-1,4-diazepan-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0084617
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6068711
• LogD (pH = 7.4): -3.6082885
• Log P: -3.594479
• 摩尔折射率: 102.3015 cm^3
• 极化性: 34.34765 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.43
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 3