4-[3-(cyclohexylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]morpholine

• ChemBase编号: 610173
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c12c(n[nH]c2CCN(C(=O)N2CCOCC2)C1)CC1CCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)CC1CCCCC1)N1CCOCC1
• InChI: InChI=1S/C18H28N4O2/c23-18(21-8-10-24-11-9-21)22-7-6-16-15(13-22)17(20-19-16)12-14-4-2-1-3-5-14/h14H,1-13H2,(H,19,20)
• InChIKey: IMBRSRUNIIVQCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(cyclohexylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]morpholine
• IUPAC传统名: 4-[3-(cyclohexylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]morpholine
• 别名: 3-(cyclohexylmethyl)-5-(morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.43389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5051368
• LogD (pH = 7.4): 1.5056821
• Log P: 1.5056891
• 摩尔折射率: 93.7702 cm^3
• 极化性: 35.541634 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.2
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2