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

• ChemBase编号: 680914
• 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(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)Cc1ccncc1
• InChI: InChI=1S/C26H24N6O3/c1-2-31(15-17-7-10-27-11-8-17)25(33)20-14-29-32(24(20)18-3-4-18)26-28-12-9-21(30-26)19-5-6-22-23(13-19)35-16-34-22/h5-14,18H,2-4,15-16H2,1H3
• InChIKey: RODFPUIZWPDMEJ-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-ethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-ethyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-ethyl-N-(4-pyridinylmethyl)-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): 3.1459732
• LogD (pH = 7.4): 3.2539613
• Log P: 3.255581
• 摩尔折射率: 129.9803 cm^3
• 极化性: 50.140705 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: 2.8
• LOG S: -4.64
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 6