1-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 443145
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)Cc2c1cccc2)C1CCN(Cc2c(nn(c2)CC=C)C)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC(CC1)N1C(=O)Cc2c1cccc2)C
• InChI: InChI=1S/C21H26N4O/c1-3-10-24-15-18(16(2)22-24)14-23-11-8-19(9-12-23)25-20-7-5-4-6-17(20)13-21(25)26/h3-7,15,19H,1,8-14H2,2H3
• InChIKey: JYWXBQQGVRXNQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 1-(1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidin-4-yl)-3H-indol-2-one
• 别名: 1-{1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 13.442677
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37009156
• LogD (pH = 7.4): 1.3759274
• Log P: 1.9778756
• 摩尔折射率: 115.4221 cm^3
• 极化性: 39.769093 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.35
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5