4-(6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridazin-3-yl)thiomorpholine

• ChemBase编号: 714146
• 分子式: C20H26N4S
• 平均质量: 354.51224
• 单一同位素质量: 354.18781785
• SMILES: n1nc(c2cc(C(N3CCCC3)C)ccc2)ccc1N1CCSCC1
• Canonical SMILES: CC(c1cccc(c1)c1ccc(nn1)N1CCSCC1)N1CCCC1
• InChI: InChI=1S/C20H26N4S/c1-16(23-9-2-3-10-23)17-5-4-6-18(15-17)19-7-8-20(22-21-19)24-11-13-25-14-12-24/h4-8,15-16H,2-3,9-14H2,1H3
• InChIKey: OWYXCNZDQHJNBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridazin-3-yl)thiomorpholine
• IUPAC传统名: 4-(6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridazin-3-yl)thiomorpholine
• 别名: 4-{6-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyridazin-3-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23337616
• LogD (pH = 7.4): 1.479763
• Log P: 3.6363084
• 摩尔折射率: 109.1333 cm^3
• 极化性: 42.22379 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.66
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4