N-cyclopropyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 617345
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CC1N(Cc2sccc2)CCNC1=O)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)CC1C(=O)NCCN1Cc1cccs1
• InChI: InChI=1S/C21H29N5O2S/c1-14-18(15(2)24(3)23-14)13-26(16-6-7-16)20(27)11-19-21(28)22-8-9-25(19)12-17-5-4-10-29-17/h4-5,10,16,19H,6-9,11-13H2,1-3H3,(H,22,28)
• InChIKey: KYJVAYNYNNTYOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.878975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14253053
• LogD (pH = 7.4): 1.0282701
• Log P: 1.0669068
• 摩尔折射率: 124.9384 cm^3
• 极化性: 43.43712 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7