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

• ChemBase编号: 601200
• 分子式: C28H39N5O
• 平均质量: 461.64216
• 单一同位素质量: 461.31546089
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1(c2ccccc2)CCCC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1(CCCC1)c1ccccc1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C28H39N5O/c1-3-15-33-25-12-11-23(29-21-28(13-7-8-14-28)22-9-5-4-6-10-22)20-24(25)26(30-33)27(34)32-18-16-31(2)17-19-32/h3-6,9-10,23,29H,1,7-8,11-21H2,2H3
• InChIKey: RLOWTRIUZYGKCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylpiperazine-1-carbonyl)-N-[(1-phenylcyclopentyl)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-phenylcyclopentyl)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-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): -0.40550578
• LogD (pH = 7.4): 1.4235734
• Log P: 4.0001655
• 摩尔折射率: 149.9264 cm^3
• 极化性: 53.119488 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: 3.66
• LOG S: -5.08
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7