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

• ChemBase编号: 786961
• 分子式: C24H29FN6O2
• 平均质量: 452.5244632
• 单一同位素质量: 452.23360242
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)COC)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1F)C(=O)N1CCC(C1)N(CC)CC
• InChI: InChI=1S/C24H29FN6O2/c1-4-29(5-2)17-11-13-30(15-17)23(32)19-14-27-31(22(19)16-33-3)24-26-12-10-21(28-24)18-8-6-7-9-20(18)25/h6-10,12,14,17H,4-5,11,13,15-16H2,1-3H3
• InChIKey: IWOGBDKSNYFPDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5803055
• LogD (pH = 7.4): 0.8089632
• Log P: 2.7643502
• 摩尔折射率: 126.4099 cm^3
• 极化性: 48.309036 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.28
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4