(3S)-3-ethyl-4-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine

• ChemBase编号: 741854
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C14H22N4O2/c1-3-10-9-20-7-6-18(10)14(19)13-11-8-17(2)5-4-12(11)15-16-13/h10H,3-9H2,1-2H3,(H,15,16)/t10-/m0/s1
• InChIKey: KJLPZHAWJNQWEH-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• IUPAC传统名: (3S)-3-ethyl-4-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• 别名: 3-{[(3S)-3-ethylmorpholin-4-yl]carbonyl}-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.867817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.220675
• LogD (pH = 7.4): 0.18688478
• Log P: 0.35445446
• 摩尔折射率: 78.1027 cm^3
• 极化性: 29.100586 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: -1.33
• LOG S: -1.41
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2