1-(cyclopropylmethyl)-3-hydroxy-3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}piperidin-2-one

• ChemBase编号: 531769
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1Cc2c([nH]nc2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCc2c(C1)cn[nH]2)CC1CC1
• InChI: InChI=1S/C16H24N4O2/c21-15-16(22,5-1-6-20(15)9-12-2-3-12)11-19-7-4-14-13(10-19)8-17-18-14/h8,12,22H,1-7,9-11H2,(H,17,18)
• InChIKey: KJBBLGVBUZVRKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-hydroxy-3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}piperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-hydroxy-3-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}piperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-hydroxy-3-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.431169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5572233
• LogD (pH = 7.4): -0.80073035
• Log P: -0.14740549
• 摩尔折射率: 84.7711 cm^3
• 极化性: 32.18264 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -1.87
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4