{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine

• ChemBase编号: 418806
• 分子式: C24H38N4
• 平均质量: 382.58532
• 单一同位素质量: 382.30964724
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(Cc1c(C)nn(c1C)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C24H38N4/c1-19(2)28-21(4)24(20(3)25-28)18-27(15-13-22-10-7-6-8-11-22)17-23-12-9-14-26(5)16-23/h6-8,10-11,19,23H,9,12-18H2,1-5H3
• InChIKey: FRRSNTOABUHAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine
• IUPAC传统名: [(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(1-methyl-3-piperidinyl)methyl]-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4614029
• LogD (pH = 7.4): 1.1708549
• Log P: 3.988915
• 摩尔折射率: 131.9506 cm^3
• 极化性: 46.407726 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 3.97
• LOG S: -3.21
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7