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

• ChemBase编号: 703578
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c12c(nn(c1CCC(C2)N1CCC(C(O)(C)C)CC1)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(CC1)C(O)(C)C)C(=O)O
• InChI: InChI=1S/C19H29N3O3/c1-4-9-22-16-6-5-14(12-15(16)17(20-22)18(23)24)21-10-7-13(8-11-21)19(2,3)25/h4,13-14,25H,1,5-12H2,2-3H3,(H,23,24)
• InChIKey: IAHWGZCXWFGFPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.16
• 极化表面积: 78.59 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 2.9214401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.541624
• LogD (pH = 7.4): -0.54947037
• Log P: -0.5412196
• 摩尔折射率: 109.5176 cm^3
• 极化性: 37.399544 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5