(butan-2-yl)[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](3-phenylprop-2-yn-1-yl)amine

• ChemBase编号: 865457
• 分子式: C21H29N3
• 平均质量: 323.47506
• 单一同位素质量: 323.23614794
• SMILES: n1n(c(cc1C)C)CCCN(CC#Cc1ccccc1)C(CC)C
• Canonical SMILES: CCC(N(CC#Cc1ccccc1)CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C21H29N3/c1-5-19(3)23(14-9-13-21-11-7-6-8-12-21)15-10-16-24-20(4)17-18(2)22-24/h6-8,11-12,17,19H,5,10,14-16H2,1-4H3
• InChIKey: FCFXGNXTZWKBDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](3-phenylprop-2-yn-1-yl)amine
• IUPAC传统名: [3-(3,5-dimethylpyrazol-1-yl)propyl](3-phenylprop-2-yn-1-yl)sec-butylamine
• 别名: N-(sec-butyl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-phenylprop-2-yn-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1033059
• LogD (pH = 7.4): 2.7018971
• Log P: 4.304864
• 摩尔折射率: 111.523 cm^3
• 极化性: 39.056038 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.26
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 9