N-benzyl-N-butyl-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 661091
• 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=C)CCC(C2)N(Cc1ccccc1)CCCC)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1ccccc1)CCCC)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C27H39N5O/c1-4-6-15-31(21-22-10-8-7-9-11-22)23-12-13-25-24(20-23)26(28-32(25)14-5-2)27(33)30-18-16-29(3)17-19-30/h5,7-11,23H,2,4,6,12-21H2,1,3H3
• InChIKey: VUPLMHBOHJBDME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-butyl-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-benzyl-N-butyl-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-benzyl-N-butyl-3-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

Provided by Chembridge

• Log P: 4.11
• LOG S: -3.95
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 148.0702 cm^3
• 极化性: 52.086185 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37842625
• LogD (pH = 7.4): 1.7830386
• Log P: 4.250066