(propan-2-yl)({[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 631517
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1cc(Cn2nccc2)ccc1)C(C)C
• Canonical SMILES: CC(N(Cc1c(C)nn(c1C)C)Cc1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C21H29N5/c1-16(2)25(15-21-17(3)23-24(5)18(21)4)13-19-8-6-9-20(12-19)14-26-11-7-10-22-26/h6-12,16H,13-15H2,1-5H3
• InChIKey: BYCYIZGJFCJYCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (propan-2-yl)({[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: isopropyl({[3-(pyrazol-1-ylmethyl)phenyl]methyl})[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-[3-(1H-pyrazol-1-ylmethyl)benzyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.38846534
• LogD (pH = 7.4): 2.1256406
• Log P: 3.3236234
• 摩尔折射率: 130.5413 cm^3
• 极化性: 40.92002 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.33
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7