1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 398293
• 分子式: C29H26N6O2
• 平均质量: 490.55574
• 单一同位素质量: 490.2117241
• SMILES: n1(c(c(C(=O)NC(c2ccc(cc2)C)c2ccncc2)cn1)C)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)NC(c1ccc(cc1)C)c1ccncc1
• InChI: InChI=1S/C29H26N6O2/c1-19-8-10-21(11-9-19)27(22-12-15-30-16-13-22)34-28(36)24-18-32-35(20(24)2)29-31-17-14-25(33-29)23-6-4-5-7-26(23)37-3/h4-18,27H,1-3H3,(H,34,36)
• InChIKey: UIFZQXDMGILOEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.611871
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.6617937
• LogD (pH = 7.4): 4.7665215
• Log P: 4.7680845
• 摩尔折射率: 143.1619 cm^3
• 极化性: 54.927513 Å^3
• 极化表面积: 94.82 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: 7
• 质子供体: 1
• Log P: 3.39
• LOG S: -7.35
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6