3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-N-[(3,4,5-trifluorophenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 843471
• 分子式: C22H25F3N4O2
• 平均质量: 434.4547096
• 单一同位素质量: 434.19296072
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(c(c(c1)F)F)F)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cc(F)c(c(c1)F)F)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H25F3N4O2/c1-2-5-29-19-4-3-15(26-13-14-10-17(23)20(25)18(24)11-14)12-16(19)21(27-29)22(30)28-6-8-31-9-7-28/h2,10-11,15,26H,1,3-9,12-13H2
• InChIKey: FXBRONKASJWNKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-N-[(3,4,5-trifluorophenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-N-[(3,4,5-trifluorophenyl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(4-morpholinylcarbonyl)-N-(3,4,5-trifluorobenzyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.061478827
• LogD (pH = 7.4): 1.4992094
• Log P: 2.9056048
• 摩尔折射率: 122.5755 cm^3
• 极化性: 41.171993 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -5.04
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6