1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 663732
• 分子式: C28H27N5O4
• 平均质量: 497.54508
• 单一同位素质量: 497.20630437
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C1CC1)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C28H27N5O4/c1-18-3-8-21(9-4-18)35-14-13-32(2)27(34)22-16-30-33(26(22)19-5-6-19)28-29-12-11-23(31-28)20-7-10-24-25(15-20)37-17-36-24/h3-4,7-12,15-16,19H,5-6,13-14,17H2,1-2H3
• InChIKey: IKGHKGRDOCOYFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-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): 4.549436
• LogD (pH = 7.4): 4.5494432
• Log P: 4.5494432
• 摩尔折射率: 138.3694 cm^3
• 极化性: 53.484066 Å^3
• 极化表面积: 91.6 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: 8
• 质子供体: 0
• Log P: 4.33
• LOG S: -5.7
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 8