N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 576351
• 分子式: C24H29FN6O
• 平均质量: 436.5250632
• 单一同位素质量: 436.2386878
• SMILES: n1(c(c(cn1)C(=O)NCC1N(CCC1)CC)C(C)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C24H29FN6O/c1-4-30-13-7-8-17(30)14-27-23(32)19-15-28-31(22(19)16(2)3)24-26-12-11-21(29-24)18-9-5-6-10-20(18)25/h5-6,9-12,15-17H,4,7-8,13-14H2,1-3H3,(H,27,32)
• InChIKey: WCOVICDXVWVMEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-isopropylpyrazole-4-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.488112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1198761
• LogD (pH = 7.4): 2.87169
• Log P: 3.9925075
• 摩尔折射率: 124.1099 cm^3
• 极化性: 47.53448 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.2
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5