1-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidine-3-carboxamide

• ChemBase编号: 777529
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(c(n(nc1)CCC)C)c1nc(N2CC(C(=O)N)CCC2)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C17H24N6O/c1-3-8-23-12(2)14(10-20-23)15-6-7-19-17(21-15)22-9-4-5-13(11-22)16(18)24/h6-7,10,13H,3-5,8-9,11H2,1-2H3,(H2,18,24)
• InChIKey: XTOYUFFTZNMVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidine-3-carboxamide
• IUPAC传统名: 1-[4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-yl]piperidine-3-carboxamide
• 别名: 1-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.661997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7966149
• LogD (pH = 7.4): 1.7984449
• Log P: 1.7984682
• 摩尔折射率: 105.2369 cm^3
• 极化性: 36.176353 Å^3
• 极化表面积: 89.93 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: 1
• Log P: 1.5
• LOG S: -2.88
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5