4-({1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}oxy)pyridine

• ChemBase编号: 343189
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC(CC1)Oc1ccncc1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)Oc1ccncc1)C(C)C
• InChI: InChI=1S/C19H26N4O2/c1-4-23-18(13-17(21-23)14(2)3)19(24)22-11-7-16(8-12-22)25-15-5-9-20-10-6-15/h5-6,9-10,13-14,16H,4,7-8,11-12H2,1-3H3
• InChIKey: HRKFMVVMMVSUSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}oxy)pyridine
• IUPAC传统名: 4-{[1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidin-4-yl]oxy}pyridine
• 别名: 4-({1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}oxy)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0650543
• LogD (pH = 7.4): 1.7424637
• Log P: 1.7853384
• 摩尔折射率: 108.0795 cm^3
• 极化性: 36.879368 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.65
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5