5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 518807
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: n1(c(c(cn1)C(=O)NCC=C)C1CC1)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: C=CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(OC)ccc1OC
• InChI: InChI=1S/C22H23N5O3/c1-4-10-23-21(28)17-13-25-27(20(17)14-5-6-14)22-24-11-9-18(26-22)16-12-15(29-2)7-8-19(16)30-3/h4,7-9,11-14H,1,5-6,10H2,2-3H3,(H,23,28)
• InChIKey: XNAIPYSDJRHUQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: N-allyl-5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.496014
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.960963
• LogD (pH = 7.4): 2.9609697
• Log P: 2.96097
• 摩尔折射率: 114.2015 cm^3
• 极化性: 43.783276 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: 2.04
• LOG S: -5.34
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6