1-(cyclohexylmethyl)-4-{[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 461617
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(C(=O)CC(C1)NCc1c(n(nc1)CCC)C)CC1CCCCC1
• Canonical SMILES: CCCn1ncc(c1C)CNC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C19H32N4O/c1-3-9-23-15(2)17(12-21-23)11-20-18-10-19(24)22(14-18)13-16-7-5-4-6-8-16/h12,16,18,20H,3-11,13-14H2,1-2H3
• InChIKey: WGEIIALIAHVFKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-{[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-4-{[(5-methyl-1-propylpyrazol-4-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-(cyclohexylmethyl)-4-{[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13202609
• LogD (pH = 7.4): 1.6016258
• Log P: 2.3962774
• 摩尔折射率: 108.4775 cm^3
• 极化性: 37.71463 Å^3
• 极化表面积: 50.16 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: 3.75
• LOG S: -3.29
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5