N-(adamantan-2-ylmethyl)-1-ethyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 566988
• 分子式: C26H41N5O
• 平均质量: 439.63664
• 单一同位素质量: 439.33111096
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1C2CC3CC1CC(C2)C3)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1C2CC3CC1CC(C2)C3)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C26H41N5O/c1-3-31-24-5-4-21(27-16-23-19-11-17-10-18(13-19)14-20(23)12-17)15-22(24)25(28-31)26(32)30-8-6-29(2)7-9-30/h17-21,23,27H,3-16H2,1-2H3
• InChIKey: CZSVPUVARUVHEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.635155
• LogD (pH = 7.4): 0.060704563
• Log P: 2.7791119
• 摩尔折射率: 140.2102 cm^3
• 极化性: 49.66416 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.49
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4