methyl 3-[3-(3-hydroxypiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate

• ChemBase编号: 678742
• 分子式: C24H32N4O5
• 平均质量: 456.53468
• 单一同位素质量: 456.23727014
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)CCC(=O)OC)C(=O)N1CC(O)CCC1
• Canonical SMILES: COC(=O)CCN1CCc2c(C1)c(nn2Cc1cccc(c1)OC)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C24H32N4O5/c1-32-19-7-3-5-17(13-19)14-28-21-8-11-26(12-9-22(30)33-2)16-20(21)23(25-28)24(31)27-10-4-6-18(29)15-27/h3,5,7,13,18,29H,4,6,8-12,14-16H2,1-2H3
• InChIKey: AYNOLHCQZSASCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(3-hydroxypiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• IUPAC传统名: methyl 3-[3-(3-hydroxypiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• 别名: methyl 3-[3-[(3-hydroxy-1-piperidinyl)carbonyl]-1-(3-methoxybenzyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]propanoate

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): -0.5306757
• LogD (pH = 7.4): 0.82041883
• Log P: 0.96068805
• 摩尔折射率: 135.4338 cm^3
• 极化性: 47.366127 Å^3
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.05
• LOG S: -3.34
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 6