3-(1-methyl-1H-pyrrol-2-yl)-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 620749
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCC1ON=C(C1)C(C)C
• Canonical SMILES: CC(C1=NOC(C1)CNC(=O)c1[nH]nc(c1)c1cccn1C)C
• InChI: InChI=1S/C16H21N5O2/c1-10(2)12-7-11(23-20-12)9-17-16(22)14-8-13(18-19-14)15-5-4-6-21(15)3/h4-6,8,10-11H,7,9H2,1-3H3,(H,17,22)(H,18,19)
• InChIKey: UWNMGZXWJOSZDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.375215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0864263
• LogD (pH = 7.4): 2.0876765
• Log P: 2.0922105
• 摩尔折射率: 87.4369 cm^3
• 极化性: 33.971798 Å^3
• 极化表面积: 84.3 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: 2.69
• LOG S: -3.8
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5