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

• ChemBase编号: 573294
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: c1(c(nn(c1)CCN1CCN(CC1)C)C)CN(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN1CCN(CC1)CCn1cc(c(n1)C)CN(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H33N5/c1-18-21(16-25(3)22-14-19-6-4-5-7-20(19)15-22)17-27(23-18)13-12-26-10-8-24(2)9-11-26/h4-7,17,22H,8-16H2,1-3H3
• InChIKey: UQVDLABWCJJPMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4149828
• LogD (pH = 7.4): -0.030800344
• Log P: 2.452427
• 摩尔折射率: 124.5122 cm^3
• 极化性: 43.49939 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.11
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6