3,5-dimethyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 489693
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c(nn(c1C)CC=C)C)C(=O)NCc1nc2n(c1)c(ccc2)C
• Canonical SMILES: C=CCn1nc(c(c1C)C(=O)NCc1nc2n(c1)c(C)ccc2)C
• InChI: InChI=1S/C18H21N5O/c1-5-9-23-14(4)17(13(3)21-23)18(24)19-10-15-11-22-12(2)7-6-8-16(22)20-15/h5-8,11H,1,9-10H2,2-4H3,(H,19,24)
• InChIKey: GLDATVLICRVVKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: 1-allyl-3,5-dimethyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6580515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76212776
• LogD (pH = 7.4): 1.3137361
• Log P: 1.3294135
• 摩尔折射率: 106.9589 cm^3
• 极化性: 34.93759 Å^3
• 极化表面积: 64.22 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -5.66
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5