3-(4-methylpiperazine-1-carbonyl)-N-[(1-phenylcyclohexyl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 389482
• 分子式: C29H41N5O
• 平均质量: 475.66874
• 单一同位素质量: 475.33111096
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1(c2ccccc2)CCCCC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1(CCCCC1)c1ccccc1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C29H41N5O/c1-3-16-34-26-13-12-24(21-25(26)27(31-34)28(35)33-19-17-32(2)18-20-33)30-22-29(14-8-5-9-15-29)23-10-6-4-7-11-23/h3-4,6-7,10-11,24,30H,1,5,8-9,12-22H2,2H3
• InChIKey: GEMACSDPWXYKEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylpiperazine-1-carbonyl)-N-[(1-phenylcyclohexyl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(4-methylpiperazine-1-carbonyl)-N-[(1-phenylcyclohexyl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-[(4-methyl-1-piperazinyl)carbonyl]-N-[(1-phenylcyclohexyl)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): 0.039062902
• LogD (pH = 7.4): 1.868142
• Log P: 4.444734
• 摩尔折射率: 154.5274 cm^3
• 极化性: 54.96357 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.37
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7