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

• ChemBase编号: 669068
• 分子式: C25H22N6O3
• 平均质量: 454.48058
• 单一同位素质量: 454.17533859
• SMILES: n1(c(c(cn1)C(=O)NCCc1cnccc1)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)NCCc1cccnc1
• InChI: InChI=1S/C25H22N6O3/c32-24(27-10-7-16-2-1-9-26-13-16)19-14-29-31(23(19)17-3-4-17)25-28-11-8-20(30-25)18-5-6-21-22(12-18)34-15-33-21/h1-2,5-6,8-9,11-14,17H,3-4,7,10,15H2,(H,27,32)
• InChIKey: RMHNGVCMSQDAIE-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-[2-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[2-(pyridin-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-[2-(3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.487319
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8728597
• LogD (pH = 7.4): 2.9624522
• Log P: 2.963758
• 摩尔折射率: 125.09 cm^3
• 极化性: 48.302948 Å^3
• 极化表面积: 104.05 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: 8
• 质子供体: 1
• Log P: 1.99
• LOG S: -6.06
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 7