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

• ChemBase编号: 507220
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(C)cccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccccc1C)C)N1CCSCC1
• InChI: InChI=1S/C21H28N4OS/c1-15-5-3-4-6-16(15)14-22-17-7-8-19-18(13-17)20(23-24(19)2)21(26)25-9-11-27-12-10-25/h3-6,17,22H,7-14H2,1-2H3
• InChIKey: FBPCUSCTPHYEDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(2-methylphenyl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-N-[(2-methylphenyl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-N-(2-methylbenzyl)-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): -0.33514392
• LogD (pH = 7.4): 0.7516421
• Log P: 2.8393297
• 摩尔折射率: 124.0904 cm^3
• 极化性: 42.64265 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4