5-cyclopropyl-N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 482796
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C1CC1)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C24H27N5O4/c1-28(14-17-15-32-11-12-33-17)23(30)19-13-26-29(22(19)16-7-8-16)24-25-10-9-20(27-24)18-5-3-4-6-21(18)31-2/h3-6,9-10,13,16-17H,7-8,11-12,14-15H2,1-2H3
• InChIKey: GAKDELTZZDVEEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4053516
• LogD (pH = 7.4): 2.4053586
• Log P: 2.4053586
• 摩尔折射率: 123.2605 cm^3
• 极化性: 47.69775 Å^3
• 极化表面积: 91.6 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: 8
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.5
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 6