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

• ChemBase编号: 526700
• 分子式: C25H31N5
• 平均质量: 401.54714
• 单一同位素质量: 401.25794602
• SMILES: n1(c(c(cn1)C(NCc1c(n(nc1C)C(C)C)C)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NCc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C25H31N5/c1-16(2)29-19(5)23(18(4)28-29)14-26-17(3)24-15-27-30(20(24)6)25-13-9-11-21-10-7-8-12-22(21)25/h7-13,15-17,26H,14H2,1-6H3
• InChIKey: PKXSILJRENCOTL-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-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]({1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl})amine
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.870062
• LogD (pH = 7.4): 3.5973408
• Log P: 4.479674
• 摩尔折射率: 136.111 cm^3
• 极化性: 49.192093 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -6.76
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5