N-benzyl-N-methyl-2-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 615058
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H28N4/c1-26(16-19-8-4-3-5-9-19)23(12-21-10-6-7-11-22(21)13-23)18-24-14-20-15-25-27(2)17-20/h3-11,15,17,24H,12-14,16,18H2,1-2H3
• InChIKey: YRBDSVJKVLMTNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-2-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: N-benzyl-N-methyl-2-({[(1-methylpyrazol-4-yl)methyl]amino}methyl)-1,3-dihydroinden-2-amine
• 别名: N-benzyl-N-methyl-2-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-indanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11740999
• LogD (pH = 7.4): 1.5956407
• Log P: 3.739131
• 摩尔折射率: 123.0781 cm^3
• 极化性: 43.19536 Å^3
• 极化表面积: 33.09 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: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -3.92
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 7