4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 745780
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(Cc2nc(on2)C2CC2)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C19H27N5O2/c1-12(2)15-11-16(23(3)21-15)19(25)24-8-6-13(7-9-24)10-17-20-18(26-22-17)14-4-5-14/h11-14H,4-10H2,1-3H3
• InChIKey: IKNZYUJWZZOKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidine
• 别名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4918764
• LogD (pH = 7.4): 2.4919498
• Log P: 2.4919508
• 摩尔折射率: 110.9553 cm^3
• 极化性: 36.89082 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.96
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5