N-(2-methoxyethyl)-N-methyl-3-(4-methylpiperazine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 568545
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N(CCOC)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(CCOC)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H35N5O2/c1-5-8-25-18-7-6-16(23(3)13-14-27-4)15-17(18)19(21-25)20(26)24-11-9-22(2)10-12-24/h16H,5-15H2,1-4H3
• InChIKey: KAKOSJZBPHLTSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-methyl-3-(4-methylpiperazine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2-methoxyethyl)-N-methyl-3-(4-methylpiperazine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2-methoxyethyl)-N-methyl-3-[(4-methyl-1-piperazinyl)carbonyl]-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8253245
• LogD (pH = 7.4): 0.025222687
• Log P: 1.3027989
• 摩尔折射率: 120.7374 cm^3
• 极化性: 41.49926 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.29
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4