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

• ChemBase编号: 416086
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: n1(nccc1)Cc1c(CN(Cc2ccncc2)C(CC)C)cccc1
• Canonical SMILES: CCC(N(Cc1ccccc1Cn1cccn1)Cc1ccncc1)C
• InChI: InChI=1S/C21H26N4/c1-3-18(2)24(15-19-9-12-22-13-10-19)16-20-7-4-5-8-21(20)17-25-14-6-11-23-25/h4-14,18H,3,15-17H2,1-2H3
• InChIKey: BKZMCKPODQNGQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[2-(pyrazol-1-ylmethyl)phenyl]methyl}(pyridin-4-ylmethyl)sec-butylamine
• 别名: N-[2-(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): 0.62766904
• LogD (pH = 7.4): 2.1825025
• Log P: 3.8696818
• 摩尔折射率: 114.2638 cm^3
• 极化性: 39.796455 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: 3.45
• LOG S: -2.27
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8