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

• ChemBase编号: 728252
• 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)NCCc1ccccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1ccccc1)CC2)C)N1CCSCC1
• InChI: InChI=1S/C21H28N4OS/c1-24-19-8-7-17(22-10-9-16-5-3-2-4-6-16)15-18(19)20(23-24)21(26)25-11-13-27-14-12-25/h2-6,17,22H,7-15H2,1H3
• InChIKey: MIJDQWGXPHSBFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2-phenylethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-N-(2-phenylethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-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: 1
• LogD (pH = 5.5): -0.5954739
• LogD (pH = 7.4): 0.22067423
• Log P: 2.6145697
• 摩尔折射率: 123.8042 cm^3
• 极化性: 42.645454 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: 1.49
• LOG S: -5.34
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5