5-cyclopropyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 451666
• 分子式: C27H25N5O2
• 平均质量: 451.5197
• 单一同位素质量: 451.20082507
• SMILES: n1(c(c(C(=O)NC2Cc3c(C2)cccc3)cn1)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H25N5O2/c1-34-24-9-5-4-8-21(24)23-12-13-28-27(31-23)32-25(17-10-11-17)22(16-29-32)26(33)30-20-14-18-6-2-3-7-19(18)15-20/h2-9,12-13,16-17,20H,10-11,14-15H2,1H3,(H,30,33)
• InChIKey: VIFLDIMIDWRVQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.589559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5001745
• LogD (pH = 7.4): 4.500181
• Log P: 4.500181
• 摩尔折射率: 130.923 cm^3
• 极化性: 50.37519 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: 3.2
• LOG S: -7.42
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5