[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl})(2-methoxyethyl)amine

• ChemBase编号: 684404
• 分子式: C24H35ClN4O
• 平均质量: 431.0139
• 单一同位素质量: 430.24993944
• SMILES: c1(c(n(nc1C)C)Cl)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1Cl)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H35ClN4O/c1-18-23(24(25)27(2)26-18)17-28(11-12-30-3)15-19-7-6-10-29(16-19)22-13-20-8-4-5-9-21(20)14-22/h4-5,8-9,19,22H,6-7,10-17H2,1-3H3
• InChIKey: VOUZHTZOEYEAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl})(2-methoxyethyl)amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl})(2-methoxyethyl)amine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.79650265
• LogD (pH = 7.4): 0.8014794
• Log P: 3.387706
• 摩尔折射率: 136.4627 cm^3
• 极化性: 48.224354 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.65
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7