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

• ChemBase编号: 350781
• 分子式: C25H24N6O3
• 平均质量: 456.49646
• 单一同位素质量: 456.19098866
• SMILES: n1(c(c(cn1)C(=O)NCc1ncccc1)C1CC1)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCc1ccccn1)OC
• InChI: InChI=1S/C25H24N6O3/c1-33-18-8-9-22(34-2)19(13-18)21-10-12-27-25(30-21)31-23(16-6-7-16)20(15-29-31)24(32)28-14-17-5-3-4-11-26-17/h3-5,8-13,15-16H,6-7,14H2,1-2H3,(H,28,32)
• InChIKey: SJFUUXSPDGKLMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-(2-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.332256
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8000162
• LogD (pH = 7.4): 2.817761
• Log P: 2.8179927
• 摩尔折射率: 126.9723 cm^3
• 极化性: 49.03565 Å^3
• 极化表面积: 104.05 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: 1
• Log P: 1.74
• LOG S: -6.05
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 6