3-cyclohexyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 366002
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N(Cc2ccncc2)CC2OCCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C21H28N4O2/c26-21(19-13-23-24-20(19)17-5-2-1-3-6-17)25(15-18-7-4-12-27-18)14-16-8-10-22-11-9-16/h8-11,13,17-18H,1-7,12,14-15H2,(H,23,24)
• InChIKey: WVRJOUJPJSOUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.159935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6359735
• LogD (pH = 7.4): 2.7439885
• Log P: 2.7456844
• 摩尔折射率: 105.1213 cm^3
• 极化性: 39.9247 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.14
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6