(2-methylpropyl)({[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl})(pyridin-2-ylmethyl)amine

• ChemBase编号: 402094
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: n1(nccc1)Cc1cc(CN(Cc2ncccc2)CC(C)C)ccc1
• Canonical SMILES: CC(CN(Cc1ccccn1)Cc1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C21H26N4/c1-18(2)14-24(17-21-9-3-4-10-22-21)15-19-7-5-8-20(13-19)16-25-12-6-11-23-25/h3-13,18H,14-17H2,1-2H3
• InChIKey: AGDGNDGDYWXZPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methylpropyl)({[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl})(pyridin-2-ylmethyl)amine
• IUPAC传统名: (2-methylpropyl)({[3-(pyrazol-1-ylmethyl)phenyl]methyl})(pyridin-2-ylmethyl)amine
• 别名: 2-methyl-N-[3-(1H-pyrazol-1-ylmethyl)benzyl]-N-(pyridin-2-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3391277
• LogD (pH = 7.4): 3.110802
• Log P: 3.8995516
• 摩尔折射率: 113.7944 cm^3
• 极化性: 39.797356 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -2.39
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8