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

• ChemBase编号: 766460
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c12c(nn(c1CCC(N1CC(N3CCOCC3)C1)C2)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CC(C1)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-2-5-22-16-4-3-13(10-15(16)17(19-22)18(23)24)21-11-14(12-21)20-6-8-25-9-7-20/h2,13-14H,1,3-12H2,(H,23,24)
• InChIKey: AFNOQGBYVNSHFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9544415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3254414
• LogD (pH = 7.4): -1.4567252
• Log P: -1.3262212
• 摩尔折射率: 106.7131 cm^3
• 极化性: 36.44186 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: -0.51
• LOG S: -1.29
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5