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

• ChemBase编号: 357265
• 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)NCc1ncccc1)C1CC1)c1nc(c2cc(OC)ccc2)ccn1
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H22N6O2/c1-32-19-7-4-5-17(13-19)21-10-12-26-24(29-21)30-22(16-8-9-16)20(15-28-30)23(31)27-14-18-6-2-3-11-25-18/h2-7,10-13,15-16H,8-9,14H2,1H3,(H,27,31)
• InChIKey: HHBBYGDNETVDRA-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-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(3-methoxyphenyl)-2-pyrimidinyl]-N-(2-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.332256
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9576874
• LogD (pH = 7.4): 2.9754322
• Log P: 2.975664
• 摩尔折射率: 120.5091 cm^3
• 极化性: 46.51226 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: -6.22
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6