4-[1-benzyl-5-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 699118
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1sccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cccs1)Cc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C23H26N4O2S/c28-23(26-10-12-29-13-11-26)22-20-17-25(16-19-7-4-14-30-19)9-8-21(20)27(24-22)15-18-5-2-1-3-6-18/h1-7,14H,8-13,15-17H2
• InChIKey: RTCLUXYYOZHCAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-benzyl-5-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-benzyl-5-(thiophen-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 1-benzyl-3-(4-morpholinylcarbonyl)-5-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2597412
• LogD (pH = 7.4): 2.7117538
• Log P: 2.9008608
• 摩尔折射率: 130.491 cm^3
• 极化性: 44.9945 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.7
• LOG S: -3.3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5