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

• ChemBase编号: 835194
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C14H22N4O3/c1-3-21-12-8-20-7-11(12)15-14(19)13-9-6-18(2)5-4-10(9)16-17-13/h11-12H,3-8H2,1-2H3,(H,15,19)(H,16,17)/t11-,12-/m0/s1
• InChIKey: OUDITJRASMESLE-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-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: 8.992116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0265818
• LogD (pH = 7.4): -0.5776625
• Log P: -0.47220084
• 摩尔折射率: 79.3957 cm^3
• 极化性: 29.827005 Å^3
• 极化表面积: 79.48 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: 2
• Log P: -1.76
• LOG S: -1.15
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 4