1-(cyclopropylmethyl)-5-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 722058
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nc(nc1)C(C)C)C)C2)CC1CC1)C(=O)O
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C20H25N5O3/c1-11(2)18-21-8-14(12(3)22-18)19(26)24-7-6-16-15(10-24)17(20(27)28)23-25(16)9-13-4-5-13/h8,11,13H,4-7,9-10H2,1-3H3,(H,27,28)
• InChIKey: YLUGZYDBSSIXID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[(2-isopropyl-4-methylpyrimidin-5-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: 3.1581264
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6673357
• LogD (pH = 7.4): -1.8306358
• Log P: 1.4032238
• 摩尔折射率: 115.6511 cm^3
• 极化性: 38.745663 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.53
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5