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

• ChemBase编号: 429027
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: n1(c(c(C(=O)NC2CCCCCC2)cn1)C)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C23H27N5O2/c1-16-19(22(29)26-17-9-5-3-4-6-10-17)15-25-28(16)23-24-14-13-20(27-23)18-11-7-8-12-21(18)30-2/h7-8,11-15,17H,3-6,9-10H2,1-2H3,(H,26,29)
• InChIKey: KWHZEHAEJGPJBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.697541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2074523
• LogD (pH = 7.4): 4.207461
• Log P: 4.2074614
• 摩尔折射率: 116.9974 cm^3
• 极化性: 45.19137 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.67
• LOG S: -6.1
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4