4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-(trimethyl-1H-pyrazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 452124
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(c(n(nc1C)C)C)NC(=O)N1CCC(Cc2nc(on2)C2CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1noc(n1)C1CC1)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H26N6O2/c1-11-16(12(2)23(3)21-11)20-18(25)24-8-6-13(7-9-24)10-15-19-17(26-22-15)14-4-5-14/h13-14H,4-10H2,1-3H3,(H,20,25)
• InChIKey: QBBHHKCQCUQVCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-(trimethyl-1H-pyrazol-4-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-(trimethylpyrazol-4-yl)piperidine-1-carboxamide
• 别名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.311985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8684293
• LogD (pH = 7.4): 1.8691041
• Log P: 1.8691647
• 摩尔折射率: 111.4874 cm^3
• 极化性: 36.32972 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.25
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4