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

• ChemBase编号: 417875
• 分子式: C23H28F2N4O2
• 平均质量: 430.4908264
• 单一同位素质量: 430.2180326
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(c(ccc1F)C)F)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1c(F)ccc(c1F)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H28F2N4O2/c1-3-8-29-20-7-5-16(26-14-18-19(24)6-4-15(2)21(18)25)13-17(20)22(27-29)23(30)28-9-11-31-12-10-28/h3-4,6,16,26H,1,5,7-14H2,2H3
• InChIKey: KABOOKHZIYCFJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methylphenyl)methyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2,6-difluoro-3-methylphenyl)methyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(2,6-difluoro-3-methylbenzyl)-3-(4-morpholinylcarbonyl)-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): 0.725196
• LogD (pH = 7.4): 2.4576056
• Log P: 3.2763243
• 摩尔折射率: 127.4003 cm^3
• 极化性: 43.179127 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: 2.4
• LOG S: -4.99
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6