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

• ChemBase编号: 849092
• 分子式: C22H27FN4OS
• 平均质量: 414.5393832
• 单一同位素质量: 414.18896072
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1ccc(F)cc1)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccc(cc1)F)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H27FN4OS/c1-2-9-27-20-8-7-18(24-15-16-3-5-17(23)6-4-16)14-19(20)21(25-27)22(28)26-10-12-29-13-11-26/h2-6,18,24H,1,7-15H2
• InChIKey: OWQLMAUPVKNKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(4-fluorobenzyl)-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): 0.07362142
• LogD (pH = 7.4): 1.3547283
• Log P: 3.19986
• 摩尔折射率: 128.4283 cm^3
• 极化性: 44.05986 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: 2.49
• LOG S: -5.64
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6