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

• ChemBase编号: 609252
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12c(nn(c1CCC(C2)N1CCC(n2cnnc2)CC1)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(CC1)n1cnnc1)C(=O)O
• InChI: InChI=1S/C18H24N6O2/c1-2-7-24-16-4-3-14(10-15(16)17(21-24)18(25)26)22-8-5-13(6-9-22)23-11-19-20-12-23/h2,11-14H,1,3-10H2,(H,25,26)
• InChIKey: ZQWNRXBKQVBCIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9785538
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0628521
• LogD (pH = 7.4): -2.0746973
• Log P: -2.0624588
• 摩尔折射率: 111.507 cm^3
• 极化性: 36.73285 Å^3
• 极化表面积: 89.07 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: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.27
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5