5-cyclopropyl-N-[2-(pyridin-3-yl)ethyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 755036
• 分子式: C22H20N6OS
• 平均质量: 416.4988
• 单一同位素质量: 416.14193029
• SMILES: n1(c(c(cn1)C(=O)NCCc1cnccc1)C1CC1)c1nc(c2sccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1cccs1)NCCc1cccnc1
• InChI: InChI=1S/C22H20N6OS/c29-21(24-10-7-15-3-1-9-23-13-15)17-14-26-28(20(17)16-5-6-16)22-25-11-8-18(27-22)19-4-2-12-30-19/h1-4,8-9,11-14,16H,5-7,10H2,(H,24,29)
• InChIKey: JIQKHLYHJZAXHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-(pyridin-3-yl)ethyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(pyridin-3-yl)ethyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[2-(3-pyridinyl)ethyl]-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.487318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0267744
• LogD (pH = 7.4): 3.1163666
• Log P: 3.1176727
• 摩尔折射率: 116.213 cm^3
• 极化性: 44.50525 Å^3
• 极化表面积: 85.59 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: 2.46
• LOG S: -6.72
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7