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

• ChemBase编号: 605595
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1occc1)Cc1ncccc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C19H22N4O/c1-3-10-23-13-17(16(2)21-23)12-22(15-19-8-6-11-24-19)14-18-7-4-5-9-20-18/h3-9,11,13H,1,10,12,14-15H2,2H3
• InChIKey: AGAJSWPLEDGOOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0032713
• LogD (pH = 7.4): 2.5632696
• Log P: 2.578115
• 摩尔折射率: 106.1953 cm^3
• 极化性: 36.379738 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -1.12
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 8