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

• ChemBase编号: 546282
• 分子式: C26H30N4OS
• 平均质量: 446.6076
• 单一同位素质量: 446.2140326
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC(c1ccccc1)c1ccccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC(c1ccccc1)c1ccccc1)C)N1CCSCC1
• InChI: InChI=1S/C26H30N4OS/c1-29-23-13-12-21(18-22(23)25(28-29)26(31)30-14-16-32-17-15-30)27-24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,21,24,27H,12-18H2,1H3
• InChIKey: XASBRLNEXPJZOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(diphenylmethyl)-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(diphenylmethyl)-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(diphenylmethyl)-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): 1.0949131
• LogD (pH = 7.4): 2.5992362
• Log P: 4.1101484
• 摩尔折射率: 143.332 cm^3
• 极化性: 50.47679 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -6.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5