5-methyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 508876
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCCCc1nc2c(o1)cc(cc2)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCCCc1nc2c(o1)cc(cc2)C
• InChI: InChI=1S/C19H23N5O2/c1-12-5-6-15-16(10-12)26-17(21-15)4-3-8-20-19(25)18-13-11-24(2)9-7-14(13)22-23-18/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,20,25)(H,22,23)
• InChIKey: HRABADNETDLFHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-methyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-methyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.032669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.054240208
• LogD (pH = 7.4): 1.3954109
• Log P: 1.503411
• 摩尔折射率: 100.289 cm^3
• 极化性: 38.436592 Å^3
• 极化表面积: 87.05 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: 5
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.52
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 5