N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 681953
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(c(n[nH]c1)c1sccc1)C(=O)NCCc1cc(N2CCCC2)ncn1
• Canonical SMILES: O=C(c1c[nH]nc1c1cccs1)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C18H20N6OS/c25-18(14-11-22-23-17(14)15-4-3-9-26-15)19-6-5-13-10-16(21-12-20-13)24-7-1-2-8-24/h3-4,9-12H,1-2,5-8H2,(H,19,25)(H,22,23)
• InChIKey: OAOGKKGOHXUXTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.243116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.324087
• LogD (pH = 7.4): 2.331155
• Log P: 2.3897161
• 摩尔折射率: 103.1118 cm^3
• 极化性: 38.86137 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: 1.28
• LOG S: -2.98
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6