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

• ChemBase编号: 498017
• 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)NCCc1ncccc1)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)NCCc1ccccn1
• InChI: InChI=1S/C25H22N6O3/c32-24(27-11-8-18-3-1-2-10-26-18)19-14-29-31(23(19)16-4-5-16)25-28-12-9-20(30-25)17-6-7-21-22(13-17)34-15-33-21/h1-3,6-7,9-10,12-14,16H,4-5,8,11,15H2,(H,27,32)
• InChIKey: HUINZRJGUJXZAK-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-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-[2-(pyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-[2-(2-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.48655
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9495778
• LogD (pH = 7.4): 2.9929962
• Log P: 2.9935815
• 摩尔折射率: 124.5122 cm^3
• 极化性: 48.303448 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: -6.31
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 7