N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 739981
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n[nH]c(c1)C1CC1)Cc1oc(cc1)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)Cc1ccc(o1)C)NCc1cc([nH]n1)C1CC1
• InChI: InChI=1S/C19H25N5O3/c1-12-2-5-15(27-12)11-24-7-6-20-19(26)17(24)9-18(25)21-10-14-8-16(23-22-14)13-3-4-13/h2,5,8,13,17H,3-4,6-7,9-11H2,1H3,(H,20,26)(H,21,25)(H,22,23)
• InChIKey: GDDLSGYPICJZJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.268369
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.67395955
• LogD (pH = 7.4): -0.043727286
• Log P: -0.025212208
• 摩尔折射率: 100.3449 cm^3
• 极化性: 38.068943 Å^3
• 极化表面积: 103.26 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: 3
• Log P: -0.12
• LOG S: -3.12
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 7