3-cyclohexyl-N-(cyclopropylmethyl)-N-(2-methoxyethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 618031
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(C(=O)N(CC2CC2)CCOC)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COCCN(C(=O)c1c[nH]nc1C1CCCCC1)CC1CC1
• InChI: InChI=1S/C17H27N3O2/c1-22-10-9-20(12-13-7-8-13)17(21)15-11-18-19-16(15)14-5-3-2-4-6-14/h11,13-14H,2-10,12H2,1H3,(H,18,19)
• InChIKey: FWGKWKOPWTUKJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-(cyclopropylmethyl)-N-(2-methoxyethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-(cyclopropylmethyl)-N-(2-methoxyethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-(cyclopropylmethyl)-N-(2-methoxyethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.188273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5537856
• LogD (pH = 7.4): 2.553825
• Log P: 2.5538964
• 摩尔折射率: 87.3964 cm^3
• 极化性: 33.078663 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.46
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7