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

• ChemBase编号: 699783
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)c1ccncc1)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(CC1)c1ccncc1)C(=O)O
• InChI: InChI=1S/C21H26N4O2/c1-2-11-25-19-4-3-17(14-18(19)20(23-25)21(26)27)24-12-7-16(8-13-24)15-5-9-22-10-6-15/h2,5-6,9-10,16-17H,1,3-4,7-8,11-14H2,(H,26,27)
• InChIKey: SWQXXDMTRDIYDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9262567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10606862
• LogD (pH = 7.4): 0.031992763
• Log P: 0.03242888
• 摩尔折射率: 116.547 cm^3
• 极化性: 39.86103 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.06
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5