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

• ChemBase编号: 429681
• 分子式: C24H39N5O
• 平均质量: 413.59936
• 单一同位素质量: 413.31546089
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NC1CCCCCCC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC1CCCCCCC1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C24H39N5O/c1-3-13-29-22-12-11-20(25-19-9-7-5-4-6-8-10-19)18-21(22)23(26-29)24(30)28-16-14-27(2)15-17-28/h3,19-20,25H,1,4-18H2,2H3
• InChIKey: JEOBYTGSAMGKCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-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-cyclooctyl-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-cyclooctyl-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: 1
• LogD (pH = 5.5): -0.9067633
• LogD (pH = 7.4): 0.7853952
• Log P: 3.5070539
• 摩尔折射率: 134.5055 cm^3
• 极化性: 47.278294 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 3.31
• LOG S: -4.15
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5