4-{1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidine-4-carbonyl}morpholine

• ChemBase编号: 502627
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C19H25N5O3/c1-22-6-2-3-17(22)15-13-16(21-20-15)19(26)23-7-4-14(5-8-23)18(25)24-9-11-27-12-10-24/h2-3,6,13-14H,4-5,7-12H2,1H3,(H,20,21)
• InChIKey: YXSVJJKZVUAIOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidine-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperidine-4-carbonyl}morpholine
• 别名: 4-[(1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)carbonyl]morpholine

理论计算性质

JChem

• Acid pKa: 9.348217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24700892
• LogD (pH = 7.4): 0.24233396
• Log P: 0.24708006
• 摩尔折射率: 101.8639 cm^3
• 极化性: 39.26267 Å^3
• 极化表面积: 83.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.65
• 极化表面积: 83.46 Å^2
• 可自由旋转的化学键: 3