N-cyclopentyl-5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 700905
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: n1(c(c(C(=O)NC2CCCC2)cn1)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H25N5O2/c1-30-20-9-5-4-8-17(20)19-12-13-24-23(27-19)28-21(15-10-11-15)18(14-25-28)22(29)26-16-6-2-3-7-16/h4-5,8-9,12-16H,2-3,6-7,10-11H2,1H3,(H,26,29)
• InChIKey: CXXBYIDTSNAIAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-cyclopentyl-5-cyclopropyl-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.598705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7420864
• LogD (pH = 7.4): 3.7420928
• Log P: 3.7420933
• 摩尔折射率: 114.9888 cm^3
• 极化性: 44.46018 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -6.3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5