1-(cyclopropylmethyl)-5-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 439365
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)cccc3C)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1cn2c(n1)c(C)ccc2)CC1CC1
• InChI: InChI=1S/C20H21N5O3/c1-12-3-2-7-23-11-15(21-18(12)23)19(26)24-8-6-16-14(10-24)17(20(27)28)22-25(16)9-13-4-5-13/h2-3,7,11,13H,4-6,8-10H2,1H3,(H,27,28)
• InChIKey: XTBIXQLRKWEOHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[(8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0444753
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6550794
• LogD (pH = 7.4): -1.7874069
• Log P: 0.6723877
• 摩尔折射率: 115.1171 cm^3
• 极化性: 38.046314 Å^3
• 极化表面积: 92.73 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: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.52
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 4