N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 316967
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C(C(=O)N(C1CC1)Cc1cn(nc1)C)C1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(C1CC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H31N5O2/c1-14(2)6-8-23-9-7-20-19(26)17(23)10-18(25)24(16-4-5-16)13-15-11-21-22(3)12-15/h11-12,14,16-17H,4-10,13H2,1-3H3,(H,20,26)
• InChIKey: TWPBGTCNASYAPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: N-cyclopropyl-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.067911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0708426
• LogD (pH = 7.4): 0.46384916
• Log P: 0.70953894
• 摩尔折射率: 112.1169 cm^3
• 极化性: 39.016502 Å^3
• 极化表面积: 70.47 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: -0.36
• LOG S: -2.84
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8