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

• ChemBase编号: 824570
• 分子式: C27H32N4OS
• 平均质量: 460.63418
• 单一同位素质量: 460.22968266
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(c1ccccc1)c1ccccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC(c1ccccc1)c1ccccc1)CC2)C)N1CCSCC1
• InChI: InChI=1S/C27H32N4OS/c1-30-25-13-12-22(18-23(25)26(29-30)27(32)31-14-16-33-17-15-31)28-19-24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,22,24,28H,12-19H2,1H3
• InChIKey: LBALJQHRJBUMBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-diphenylethyl)-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2,2-diphenylethyl)-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2,2-diphenylethyl)-1-methyl-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): 0.89682573
• LogD (pH = 7.4): 1.6340775
• Log P: 4.1133466
• 摩尔折射率: 148.3708 cm^3
• 极化性: 52.24675 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: 2.93
• LOG S: -6.82
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6