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

• ChemBase编号: 330261
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)CC1N(Cc2oc(cc2)C)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1n[nH]c2c1CCCC2)C)Cc1ccc(o1)C
• InChI: InChI=1S/C21H29N5O3/c1-14-7-8-15(29-14)12-26-10-9-22-21(28)19(26)11-20(27)25(2)13-18-16-5-3-4-6-17(16)23-24-18/h7-8,19H,3-6,9-13H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: WTCNIKMZNOAIJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.568004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10812173
• LogD (pH = 7.4): 0.77103215
• Log P: 0.7914811
• 摩尔折射率: 110.4122 cm^3
• 极化性: 41.661312 Å^3
• 极化表面积: 94.47 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: 2
• Log P: 1.89
• LOG S: -2.42
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 6