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

• ChemBase编号: 403031
• 分子式: C27H43N5O
• 平均质量: 453.66322
• 单一同位素质量: 453.34676102
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CC12CC3CC(C2)CC(C1)C3)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(CC12CC3CC(C2)CC(C1)C3)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C27H43N5O/c1-4-32-24-6-5-22(14-23(24)25(28-32)26(33)31-9-7-29(2)8-10-31)30(3)18-27-15-19-11-20(16-27)13-21(12-19)17-27/h19-22H,4-18H2,1-3H3
• InChIKey: XRBVZBKBNIVQNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-1-ethyl-N-methyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(adamantan-1-ylmethyl)-1-ethyl-N-methyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1-adamantylmethyl)-1-ethyl-N-methyl-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: 0
• LogD (pH = 5.5): -1.3505466
• LogD (pH = 7.4): 0.94014275
• Log P: 3.2531416
• 摩尔折射率: 145.3544 cm^3
• 极化性: 51.506123 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 3.6
• LOG S: -3.52
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4