1-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 829470
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(C(=O)N2CC(n3nc(cc3C)C)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H27N5O/c1-13-10-14(2)24(22-13)16-8-9-23(12-16)19(25)17-11-20-21-18(17)15-6-4-3-5-7-15/h10-11,15-16H,3-9,12H2,1-2H3,(H,20,21)
• InChIKey: RFXNGABYGUZFHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-3,5-dimethylpyrazole
• 别名: 1-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinyl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 11.191342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3261292
• LogD (pH = 7.4): 2.328903
• Log P: 2.3290088
• 摩尔折射率: 109.7111 cm^3
• 极化性: 36.787285 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.78
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3