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

• ChemBase编号: 753817
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)C(C)C)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(CC1)C(C)C)C(=O)O
• InChI: InChI=1S/C19H29N3O2/c1-4-9-22-17-6-5-15(12-16(17)18(20-22)19(23)24)21-10-7-14(8-11-21)13(2)3/h4,13-15H,1,5-12H2,2-3H3,(H,23,24)
• InChIKey: HSKHRRMNGVGCDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9146316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8514296
• LogD (pH = 7.4): 0.8486244
• Log P: 0.85196596
• 摩尔折射率: 107.7585 cm^3
• 极化性: 36.76725 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.62
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5