N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 466885
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)Nc2n(ncc2)Cc2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)C(C)C)Nc1ccnn1Cc1ccco1
• InChI: InChI=1S/C19H24N6O3/c1-13(2)17-22-18(28-23-17)14-5-3-9-24(11-14)19(26)21-16-7-8-20-25(16)12-15-6-4-10-27-15/h4,6-8,10,13-14H,3,5,9,11-12H2,1-2H3,(H,21,26)
• InChIKey: ALVYNKALQPCGFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: N-[2-(furan-2-ylmethyl)pyrazol-3-yl]-3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
• 别名: N-[1-(2-furylmethyl)-1H-pyrazol-5-yl]-3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.192194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6931326
• LogD (pH = 7.4): 2.6931891
• Log P: 2.6931906
• 摩尔折射率: 115.0761 cm^3
• 极化性: 38.250835 Å^3
• 极化表面积: 102.22 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: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.09
• 极化表面积: 102.22 Å^2
• 可自由旋转的化学键: 5