(5S)-5-[({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 378837
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c(nn(c1)CC=C)C)CN(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1ccccn1)C[C@@H]1CCC(=O)N1)C
• InChI: InChI=1S/C19H25N5O/c1-3-10-24-12-16(15(2)22-24)11-23(13-17-6-4-5-9-20-17)14-18-7-8-19(25)21-18/h3-6,9,12,18H,1,7-8,10-11,13-14H2,2H3,(H,21,25)/t18-/m0/s1
• InChIKey: HVDAUDLHEPXONN-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-[({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one
• 别名: (5S)-5-{[[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl](pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.053946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24673139
• LogD (pH = 7.4): 1.0694633
• Log P: 1.102028
• 摩尔折射率: 109.1509 cm^3
• 极化性: 37.76594 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -0.95
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8