4-({4-[3-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]furan-2-yl}methyl)morpholine

• ChemBase编号: 367441
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(oc2)CN2CCOCC2)C1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c2c1CN(CC2)C(=O)c1coc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C20H28N4O3/c1-14(2)9-19-17-12-24(4-3-18(17)21-22-19)20(25)15-10-16(27-13-15)11-23-5-7-26-8-6-23/h10,13-14H,3-9,11-12H2,1-2H3,(H,21,22)
• InChIKey: NAMIVPSEUWCQOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[3-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]furan-2-yl}methyl)morpholine
• IUPAC传统名: 4-({4-[3-(2-methylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]furan-2-yl}methyl)morpholine
• 别名: 3-isobutyl-5-[5-(morpholin-4-ylmethyl)-3-furoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.437365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.047352
• LogD (pH = 7.4): 1.3715384
• Log P: 1.3777202
• 摩尔折射率: 104.9034 cm^3
• 极化性: 39.22777 Å^3
• 极化表面积: 74.6 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: 1
• Log P: 1.6
• LOG S: -3.28
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 5