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

• ChemBase编号: 787273
• 分子式: C23H34N4
• 平均质量: 366.54286
• 单一同位素质量: 366.27834711
• SMILES: c1(c(nn(c1)CCC)C)CNCC1(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: CCCn1cc(c(n1)C)CNCC1(Cc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C23H34N4/c1-3-11-27-17-22(19(2)25-27)16-24-18-23(26-12-7-4-8-13-26)14-20-9-5-6-10-21(20)15-23/h5-6,9-10,17,24H,3-4,7-8,11-16,18H2,1-2H3
• InChIKey: RIZLIFTWZSOIJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]({[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]methyl})amine
• IUPAC传统名: [(3-methyl-1-propylpyrazol-4-yl)methyl]({[2-(piperidin-1-yl)-1,3-dihydroinden-2-yl]methyl})amine
• 别名: 1-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-{[2-(1-piperidinyl)-2,3-dihydro-1H-inden-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23856434
• LogD (pH = 7.4): 1.7224079
• Log P: 3.8757246
• 摩尔折射率: 124.4716 cm^3
• 极化性: 43.822285 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: 4.37
• LOG S: -4.43
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5