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

• ChemBase编号: 816977
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1cc2c([nH]1)ccc(c2)OC)C
• InChI: InChI=1S/C18H22N4O/c1-4-7-22-12-15(13(2)21-22)10-19-11-16-8-14-9-17(23-3)5-6-18(14)20-16/h4-6,8-9,12,19-20H,1,7,10-11H2,2-3H3
• InChIKey: PZECECSFRGMHDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methoxy-1H-indol-2-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(5-methoxy-1H-indol-2-yl)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-[(5-methoxy-1H-indol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 15.99466
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18743195
• LogD (pH = 7.4): 1.5412352
• Log P: 2.4076397
• 摩尔折射率: 104.0034 cm^3
• 极化性: 36.73439 Å^3
• 极化表面积: 54.87 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: 2
• Log P: 1.79
• LOG S: -1.98
• 极化表面积: 54.87 Å^2
• 可自由旋转的化学键: 7