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

• ChemBase编号: 342260
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1Cc2c(C1)cccc2)C)N1CCSCC1
• InChI: InChI=1S/C22H28N4OS/c1-25-20-7-6-17(23-18-12-15-4-2-3-5-16(15)13-18)14-19(20)21(24-25)22(27)26-8-10-28-11-9-26/h2-5,17-18,23H,6-14H2,1H3
• InChIKey: UQKOUZUSGYHEAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-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): -0.4941812
• LogD (pH = 7.4): 0.3396491
• Log P: 2.7142253
• 摩尔折射率: 126.784 cm^3
• 极化性: 43.678936 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -5.5
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3