4-(1H-pyrazol-3-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}benzamide

• ChemBase编号: 687464
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(N2CCCC2)cc(ncn1)CCNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C20H22N6O/c27-20(16-5-3-15(4-6-16)18-8-10-24-25-18)21-9-7-17-13-19(23-14-22-17)26-11-1-2-12-26/h3-6,8,10,13-14H,1-2,7,9,11-12H2,(H,21,27)(H,24,25)
• InChIKey: CACKBRLIBHEPKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-3-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}benzamide
• IUPAC传统名: 4-(1H-pyrazol-3-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}benzamide
• 别名: 4-(1H-pyrazol-3-yl)-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.380062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5474746
• LogD (pH = 7.4): 2.6116836
• Log P: 2.6125681
• 摩尔折射率: 106.2219 cm^3
• 极化性: 40.17413 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.88
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6