5-(1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3-methyl-1,2-oxazole

• ChemBase编号: 412562
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: n1(ncc(c1)CN1C(c2onc(c2)C)CCC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C18H19ClN4O/c1-13-9-18(24-21-13)17-7-4-8-22(17)11-14-10-20-23(12-14)16-6-3-2-5-15(16)19/h2-3,5-6,9-10,12,17H,4,7-8,11H2,1H3
• InChIKey: QNMHQPWTJFMPSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3-methyl-1,2-oxazole
• IUPAC传统名: 5-(1-{[1-(2-chlorophenyl)pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3-methyl-1,2-oxazole
• 别名: 5-(1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3-methylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.177841
• LogD (pH = 7.4): 2.8319242
• Log P: 3.2104602
• 摩尔折射率: 95.502 cm^3
• 极化性: 36.619625 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.07
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4