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

• ChemBase编号: 393443
• 分子式: C24H22N6O2
• 平均质量: 426.47048
• 单一同位素质量: 426.18042397
• SMILES: n1(c(c(cn1)C(=O)NCc1cnccc1)C1CC1)c1nc(c2cc(OC)ccc2)ccn1
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C24H22N6O2/c1-32-19-6-2-5-18(12-19)21-9-11-26-24(29-21)30-22(17-7-8-17)20(15-28-30)23(31)27-14-16-4-3-10-25-13-16/h2-6,9-13,15,17H,7-8,14H2,1H3,(H,27,31)
• InChIKey: VNWLPLRHGAVMTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(3-methoxyphenyl)-2-pyrimidinyl]-N-(3-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.396535
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.821657
• LogD (pH = 7.4): 2.893178
• Log P: 2.894192
• 摩尔折射率: 121.0313 cm^3
• 极化性: 46.511417 Å^3
• 极化表面积: 94.82 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: 7
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.99
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6