1-{5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 332703
• 分子式: C25H29FN6O
• 平均质量: 448.5357632
• 单一同位素质量: 448.2386878
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C1CC1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F)CC
• InChI: InChI=1S/C25H29FN6O/c1-3-30(4-2)18-12-14-31(16-18)24(33)20-15-28-32(23(20)17-9-10-17)25-27-13-11-22(29-25)19-7-5-6-8-21(19)26/h5-8,11,13,15,17-18H,3-4,9-10,12,14,16H2,1-2H3
• InChIKey: BNRDGLVVNOTZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-{5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]pyrazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine
• 别名: 1-({5-cyclopropyl-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 极化性: 48.6478 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24724202
• LogD (pH = 7.4): 1.6365159
• Log P: 3.591903
• 摩尔折射率: 127.3084 cm^3

Provided by Chembridge

• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.31