N-(cyclopropylmethyl)-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methyl-N-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 584050
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccco1)CC1CC1
• InChI: InChI=1S/C20H23N5O2/c1-3-10-24(13-15-6-7-15)19(26)16-12-22-25(14(16)2)20-21-9-8-17(23-20)18-5-4-11-27-18/h4-5,8-9,11-12,15H,3,6-7,10,13H2,1-2H3
• InChIKey: VKUIRENEQQKNCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methyl-N-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methyl-N-propylpyrazole-4-carboxamide
• 别名: N-(cyclopropylmethyl)-1-[4-(2-furyl)-2-pyrimidinyl]-5-methyl-N-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0651147
• LogD (pH = 7.4): 3.0651236
• Log P: 3.0651238
• 摩尔折射率: 103.4212 cm^3
• 极化性: 39.548416 Å^3
• 极化表面积: 77.05 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: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.92
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5