5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 477794
• 分子式: C26H24FN5O3
• 平均质量: 473.4988632
• 单一同位素质量: 473.18631787
• SMILES: n1(c(c(cn1)C(=O)NCc1c(OC)cccc1)C1CC1)c1nc(c2cc(c(cc2)OC)F)ccn1
• Canonical SMILES: COc1ccc(cc1F)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCc1ccccc1OC
• InChI: InChI=1S/C26H24FN5O3/c1-34-22-6-4-3-5-18(22)14-29-25(33)19-15-30-32(24(19)16-7-8-16)26-28-12-11-21(31-26)17-9-10-23(35-2)20(27)13-17/h3-6,9-13,15-16H,7-8,14H2,1-2H3,(H,29,33)
• InChIKey: KQMSJIGZQBEGNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.405625
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.096888
• LogD (pH = 7.4): 4.0968947
• Log P: 4.096895
• 摩尔折射率: 129.8678 cm^3
• 极化性: 49.590153 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.67
• LOG S: -7.03
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6