[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 776802
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1[nH]nc(c1)C(C)(C)C)C)C
• InChI: InChI=1S/C17H27N5/c1-7-8-22-11-14(13(2)20-22)10-21(6)12-15-9-16(19-18-15)17(3,4)5/h7,9,11H,1,8,10,12H2,2-6H3,(H,18,19)
• InChIKey: ZHZMYSDSTIVGME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl){[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.423653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8080287
• LogD (pH = 7.4): 2.995976
• Log P: 3.0846875
• 摩尔折射率: 103.7297 cm^3
• 极化性: 34.918446 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.55
• LOG S: -2.57
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7