1-cyclohexanecarbonyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 323258
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)N(Cc2[nH]ncc2)C)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)N(Cc1ccn[nH]1)C
• InChI: InChI=1S/C17H26N4O2/c1-20(12-14-9-10-18-19-14)17(23)15-8-5-11-21(15)16(22)13-6-3-2-4-7-13/h9-10,13,15H,2-8,11-12H2,1H3,(H,18,19)
• InChIKey: XGDAVPLTVWDGFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-methyl-N-(2H-pyrazol-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.974361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2152247
• LogD (pH = 7.4): 1.2153679
• Log P: 1.2153709
• 摩尔折射率: 88.6255 cm^3
• 极化性: 33.893345 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.64
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4