5-[4-(methoxycarbonyl)piperidin-1-yl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 346261
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c12c(nn(c1CCC(C2)N1CCC(C(=O)OC)CC1)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(CC1)C(=O)OC)C(=O)O
• InChI: InChI=1S/C18H25N3O4/c1-3-8-21-15-5-4-13(11-14(15)16(19-21)17(22)23)20-9-6-12(7-10-20)18(24)25-2/h3,12-13H,1,4-11H2,2H3,(H,22,23)
• InChIKey: MLJPIABPXMCGQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(methoxycarbonyl)piperidin-1-yl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-[4-(methoxycarbonyl)piperidin-1-yl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-allyl-5-[4-(methoxycarbonyl)piperidin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9218175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79758084
• LogD (pH = 7.4): -0.83861
• Log P: -0.798166
• 摩尔折射率: 105.0693 cm^3
• 极化性: 35.738842 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.95
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6