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

• ChemBase编号: 638639
• 分子式: C25H24N6O2
• 平均质量: 440.49706
• 单一同位素质量: 440.19607404
• SMILES: n1(c(c(cn1)C(=O)NCCc1ncccc1)C1CC1)c1nc(c2cc(OC)ccc2)ccn1
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C25H24N6O2/c1-33-20-7-4-5-18(15-20)22-11-14-28-25(30-22)31-23(17-8-9-17)21(16-29-31)24(32)27-13-10-19-6-2-3-12-26-19/h2-7,11-12,14-17H,8-10,13H2,1H3,(H,27,32)
• InChIKey: JCWULCYYPMUCKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.48655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.168673
• LogD (pH = 7.4): 3.2120914
• Log P: 3.2126768
• 摩尔折射率: 125.2085 cm^3
• 极化性: 48.356133 Å^3
• 极化表面积: 94.82 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: 7
• 质子供体: 1
• Log P: 2.38
• LOG S: -6.7
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7