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

• ChemBase编号: 343188
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c12c(nn(c1CCC(C2)N1CCC(N2CCOCC2)CC1)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(CC1)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C20H30N4O3/c1-2-7-24-18-4-3-16(14-17(18)19(21-24)20(25)26)22-8-5-15(6-9-22)23-10-12-27-13-11-23/h2,15-16H,1,3-14H2,(H,25,26)
• InChIKey: FINZKOFKWUFWKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.929963
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.908197
• LogD (pH = 7.4): -1.2352453
• Log P: -1.2366718
• 摩尔折射率: 116.4439 cm^3
• 极化性: 40.11482 Å^3
• 极化表面积: 70.83 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: 1.09
• LOG S: -2.86
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5