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

• ChemBase编号: 473298
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: n1(nccc1)Cc1cc(CN(Cc2ccncc2)C(CC)C)ccc1
• Canonical SMILES: CCC(N(Cc1ccncc1)Cc1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C21H26N4/c1-3-18(2)24(15-19-8-11-22-12-9-19)16-20-6-4-7-21(14-20)17-25-13-5-10-23-25/h4-14,18H,3,15-17H2,1-2H3
• InChIKey: OMSSXKSKSYUODB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)({[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[3-(pyrazol-1-ylmethyl)phenyl]methyl}(pyridin-4-ylmethyl)sec-butylamine
• 别名: N-[3-(1H-pyrazol-1-ylmethyl)benzyl]-N-(pyridin-4-ylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6383387
• LogD (pH = 7.4): 2.2046556
• Log P: 3.8696818
• 摩尔折射率: 114.2638 cm^3
• 极化性: 39.79622 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: 3.5
• LOG S: -2.32
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8