1-ethyl-N-methyl-N-(2-phenylethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 469742
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CCc1ccccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(CCc1ccccc1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H32N4OS/c1-3-27-21-10-9-19(25(2)12-11-18-7-5-4-6-8-18)17-20(21)22(24-27)23(28)26-13-15-29-16-14-26/h4-8,19H,3,9-17H2,1-2H3
• InChIKey: PUCCOKIORDVPTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-(2-phenylethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-methyl-N-(2-phenylethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-methyl-N-(2-phenylethyl)-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: 0
• LogD (pH = 5.5): -0.0153811565
• LogD (pH = 7.4): 1.3134423
• Log P: 3.3544254
• 摩尔折射率: 133.8475 cm^3
• 极化性: 46.3297 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.56
• LOG S: -5.08
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5