2-(4-methoxyphenyl)-4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}morpholine

• ChemBase编号: 583004
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(c2ccc(cc2)OC)OCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCOC(C1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H25N3O2/c1-4-9-22-13-17(15(2)20-22)12-21-10-11-24-19(14-21)16-5-7-18(23-3)8-6-16/h4-8,13,19H,1,9-12,14H2,2-3H3
• InChIKey: YPJFTHXQHNFHPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}morpholine
• IUPAC传统名: 2-(4-methoxyphenyl)-4-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}morpholine
• 别名: 4-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(4-methoxyphenyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3306837
• LogD (pH = 7.4): 2.5233116
• Log P: 2.6131911
• 摩尔折射率: 107.0788 cm^3
• 极化性: 36.981647 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.69
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6