N-cyclopropyl-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 864917
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CC1N(C2Cc3c(C2)cccc3)CCNC1=O)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)CC1C(=O)NCCN1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H33N5O2/c1-16-22(17(2)28(3)27-16)15-30(20-8-9-20)24(31)14-23-25(32)26-10-11-29(23)21-12-18-6-4-5-7-19(18)13-21/h4-7,20-21,23H,8-15H2,1-3H3,(H,26,32)
• InChIKey: PSTQRLODHDELQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: N-cyclopropyl-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.088248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.016647613
• LogD (pH = 7.4): 1.3924071
• Log P: 1.5423422
• 摩尔折射率: 135.7833 cm^3
• 极化性: 47.556686 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.01
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6