2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase编号: 436974
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)CC1N(C2CCCC2)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1n[nH]c2c1CCCC2)C)C1CCCC1
• InChI: InChI=1S/C20H31N5O2/c1-24(13-17-15-8-4-5-9-16(15)22-23-17)19(26)12-18-20(27)21-10-11-25(18)14-6-2-3-7-14/h14,18H,2-13H2,1H3,(H,21,27)(H,22,23)
• InChIKey: MOWVBPRZMUJFMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.947401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8044206
• LogD (pH = 7.4): 0.8221983
• Log P: 1.1619018
• 摩尔折射率: 104.6722 cm^3
• 极化性: 40.056744 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -1.78
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5