4-({[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)amino}methyl)-1-cyclopentylpyrrolidin-2-one

• ChemBase编号: 354999
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(CC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: CN(Cc1nn(c2c1c(Cl)ccc2)C)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H27ClN4O/c1-23(11-14-10-19(26)25(12-14)15-6-3-4-7-15)13-17-20-16(21)8-5-9-18(20)24(2)22-17/h5,8-9,14-15H,3-4,6-7,10-13H2,1-2H3
• InChIKey: KSPZPNSBRQSATR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)amino}methyl)-1-cyclopentylpyrrolidin-2-one
• IUPAC传统名: 4-({[(4-chloro-1-methylindazol-3-yl)methyl](methyl)amino}methyl)-1-cyclopentylpyrrolidin-2-one
• 别名: 4-{[[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)amino]methyl}-1-cyclopentylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.070488855
• LogD (pH = 7.4): 1.7032546
• Log P: 2.5340936
• 摩尔折射率: 115.7224 cm^3
• 极化性: 41.65133 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: 3.18
• LOG S: -4.65
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5