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

• ChemBase编号: 778133
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N[C@H]1c2c(CC1)cccc2
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N[C@@H]1CCc2c1cccc2
• InChI: InChI=1S/C17H20N4O/c1-21-9-8-15-13(10-21)16(20-19-15)17(22)18-14-7-6-11-4-2-3-5-12(11)14/h2-5,14H,6-10H2,1H3,(H,18,22)(H,19,20)/t14-/m1/s1
• InChIKey: OUZSRCPVOUOKBQ-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.991877
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.03127054
• LogD (pH = 7.4): 1.4801725
• Log P: 1.5856135
• 摩尔折射率: 87.3821 cm^3
• 极化性: 32.442806 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.8
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2