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

• ChemBase编号: 862705
• 分子式: C18H24ClN5O
• 平均质量: 361.86906
• 单一同位素质量: 361.16693809
• SMILES: c1(c(n(nc1CC)C)Cl)CN(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: CCc1nn(c(c1CN(Cc1ccncc1)C[C@@H]1CCC(=O)N1)Cl)C
• InChI: InChI=1S/C18H24ClN5O/c1-3-16-15(18(19)23(2)22-16)12-24(10-13-6-8-20-9-7-13)11-14-4-5-17(25)21-14/h6-9,14H,3-5,10-12H2,1-2H3,(H,21,25)/t14-/m0/s1
• InChIKey: QAZZSLRVDNEYPV-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.407514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44719505
• LogD (pH = 7.4): 1.275953
• Log P: 1.3088975
• 摩尔折射率: 109.9432 cm^3
• 极化性: 38.005733 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -0.99
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7