(cyclopropylmethyl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 446493
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: c1(c(nn(c1)CC=C)C)CN(CC1CC1)CC1OCCC1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C17H27N3O/c1-3-8-20-12-16(14(2)18-20)11-19(10-15-6-7-15)13-17-5-4-9-21-17/h3,12,15,17H,1,4-11,13H2,2H3
• InChIKey: BPFMXYJPNGOZLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopropylmethyl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: (cyclopropylmethyl)({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-(cyclopropylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5630935
• LogD (pH = 7.4): 1.1639405
• Log P: 2.404289
• 摩尔折射率: 97.455 cm^3
• 极化性: 33.35536 Å^3
• 极化表面积: 30.29 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: 2.74
• LOG S: -2.64
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8