4-(5-{1-[3-(1H-pyrazol-1-yl)propyl]pyrrolidin-2-yl}thiophene-2-carbonyl)morpholine

• ChemBase编号: 474625
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(sc(cc1)C1N(CCCn2nccc2)CCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1CCCn1cccn1)N1CCOCC1
• InChI: InChI=1S/C19H26N4O2S/c24-19(22-12-14-25-15-13-22)18-6-5-17(26-18)16-4-1-8-21(16)9-3-11-23-10-2-7-20-23/h2,5-7,10,16H,1,3-4,8-9,11-15H2
• InChIKey: CBNOLASYAULBQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-[3-(1H-pyrazol-1-yl)propyl]pyrrolidin-2-yl}thiophene-2-carbonyl)morpholine
• IUPAC传统名: 4-(5-{1-[3-(pyrazol-1-yl)propyl]pyrrolidin-2-yl}thiophene-2-carbonyl)morpholine
• 别名: 4-[(5-{1-[3-(1H-pyrazol-1-yl)propyl]-2-pyrrolidinyl}-2-thienyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1046159
• LogD (pH = 7.4): 0.641449
• Log P: 1.7945606
• 摩尔折射率: 114.29 cm^3
• 极化性: 39.19495 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.18
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6