N-benzyl-2-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-methyl-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 857627
• 分子式: C24H30N4
• 平均质量: 374.5218
• 单一同位素质量: 374.24704698
• SMILES: n1n(c(c(c1)CNCC1(N(Cc2ccccc2)C)Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN(C1(CNCc2cnn(c2C)C)Cc2c(C1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H30N4/c1-19-23(16-26-28(19)3)15-25-18-24(13-21-11-7-8-12-22(21)14-24)27(2)17-20-9-5-4-6-10-20/h4-12,16,25H,13-15,17-18H2,1-3H3
• InChIKey: OZJVDULLELLGCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-methyl-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: N-benzyl-2-({[(1,5-dimethylpyrazol-4-yl)methyl]amino}methyl)-N-methyl-1,3-dihydroinden-2-amine
• 别名: N-benzyl-2-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-methyl-2-indanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30152312
• LogD (pH = 7.4): 1.7628833
• Log P: 3.9386923
• 摩尔折射率: 128.2278 cm^3
• 极化性: 44.95994 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: 4.05
• LOG S: -4.45
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 7