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

• ChemBase编号: 383096
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)CC1C(=O)NCCN1CCC(C)C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(Cc1n[nH]c2c1CCCC2)C)C
• InChI: InChI=1S/C20H33N5O2/c1-14(2)8-10-25-11-9-21-20(27)18(25)12-19(26)24(3)13-17-15-6-4-5-7-16(15)22-23-17/h14,18H,4-13H2,1-3H3,(H,21,27)(H,22,23)
• InChIKey: FOAJKHBUENEMPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.032335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48951936
• LogD (pH = 7.4): 1.1104548
• Log P: 1.4181181
• 摩尔折射率: 106.6812 cm^3
• 极化性: 40.779415 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 2.54
• LOG S: -2.1
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6