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

• ChemBase编号: 529176
• 分子式: C22H26F2N4OS
• 平均质量: 432.5298464
• 单一同位素质量: 432.17953891
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(F)cccc1F)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1c(F)cccc1F)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H26F2N4OS/c1-2-8-28-20-7-6-15(25-14-17-18(23)4-3-5-19(17)24)13-16(20)21(26-28)22(29)27-9-11-30-12-10-27/h2-5,15,25H,1,6-14H2
• InChIKey: HAPSKEPZYUVWTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82048076
• LogD (pH = 7.4): 2.5543091
• Log P: 3.3425622
• 摩尔折射率: 128.6447 cm^3
• 极化性: 43.759365 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.74
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6