{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 355009
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: [nH]1c2c(c3c1ccc(c3)CNCc1cn(nc1)C)CCCCCC2
• Canonical SMILES: Cn1ncc(c1)CNCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C20H26N4/c1-24-14-16(13-22-24)12-21-11-15-8-9-20-18(10-15)17-6-4-2-3-5-7-19(17)23-20/h8-10,13-14,21,23H,2-7,11-12H2,1H3
• InChIKey: SOEGRYAOKCISGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}[(1-methylpyrazol-4-yl)methyl]amine
• 别名: (6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 17.251488
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0446492
• LogD (pH = 7.4): 2.6986685
• Log P: 3.888175
• 摩尔折射率: 110.6242 cm^3
• 极化性: 39.121006 Å^3
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.47
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 4