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

• ChemBase编号: 584411
• 分子式: C26H24N6O3
• 平均质量: 468.50716
• 单一同位素质量: 468.19098866
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C1CC1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)CCc1ccccn1
• InChI: InChI=1S/C26H24N6O3/c1-31(13-10-19-4-2-3-11-27-19)25(33)20-15-29-32(24(20)17-5-6-17)26-28-12-9-21(30-26)18-7-8-22-23(14-18)35-16-34-22/h2-4,7-9,11-12,14-15,17H,5-6,10,13,16H2,1H3
• InChIKey: YKFLOOUQAOQSEG-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-(pyridin-2-yl)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-(pyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-methyl-N-[2-(2-pyridinyl)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): 3.1732779
• LogD (pH = 7.4): 3.216673
• Log P: 3.2172575
• 摩尔折射率: 129.4089 cm^3
• 极化性: 50.143414 Å^3
• 极化表面积: 95.26 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: 2.18
• LOG S: -5.21
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 7