{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({[1-(phenoxymethyl)cyclopropyl]methyl})amine

• ChemBase编号: 469090
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(c(nn(c1)CC=C)C)CNCC1(CC1)COc1ccccc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-3-11-22-13-17(16(2)21-22)12-20-14-19(9-10-19)15-23-18-7-5-4-6-8-18/h3-8,13,20H,1,9-12,14-15H2,2H3
• InChIKey: MXQNEPPPSMDJQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0029832984
• LogD (pH = 7.4): 1.4704729
• Log P: 3.0340333
• 摩尔折射率: 104.3383 cm^3
• 极化性: 36.311707 Å^3
• 极化表面积: 39.08 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: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.37
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 9