1-ethyl-3-(4-methylpiperazine-1-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 446254
• 分子式: C27H39N5O
• 平均质量: 449.63146
• 单一同位素质量: 449.31546089
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(c2ccccc2)CCCC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1(CCCC1)c1ccccc1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C27H39N5O/c1-3-32-24-12-11-22(28-20-27(13-7-8-14-27)21-9-5-4-6-10-21)19-23(24)25(29-32)26(33)31-17-15-30(2)16-18-31/h4-6,9-10,22,28H,3,7-8,11-20H2,1-2H3
• InChIKey: JKXPYLRRIKJIJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(4-methylpiperazine-1-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(4-methylpiperazine-1-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-3-[(4-methyl-1-piperazinyl)carbonyl]-N-[(1-phenylcyclopentyl)methyl]-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): -0.78067136
• LogD (pH = 7.4): 1.0472277
• Log P: 3.6257236
• 摩尔折射率: 145.5123 cm^3
• 极化性: 51.434227 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.89
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5