1-{5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol

• ChemBase编号: 411471
• 分子式: C27H36N6O3
• 平均质量: 492.61314
• 单一同位素质量: 492.28488904
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)Cc1c(nn(c1)CC)C)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1cn(nc1C)CC)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C27H36N6O3/c1-4-32-16-21(19(2)28-32)15-30-12-10-25-24(18-30)26(27(35)31-11-6-8-22(34)17-31)29-33(25)14-20-7-5-9-23(13-20)36-3/h5,7,9,13,16,22,34H,4,6,8,10-12,14-15,17-18H2,1-3H3
• InChIKey: OKNLOUQDPXACEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC传统名: 1-{5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• 别名: 1-{[5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.8668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5531493
• LogD (pH = 7.4): 1.667735
• Log P: 1.7403092
• 摩尔折射率: 162.7368 cm^3
• 极化性: 52.80596 Å^3
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.57
• LOG S: -4.53
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 5