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

• ChemBase编号: 339781
• 分子式: C25H22FN5O2
• 平均质量: 443.4728832
• 单一同位素质量: 443.17575319
• SMILES: n1(c(c(cn1)C(=O)NCc1cc(F)ccc1)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C25H22FN5O2/c1-33-22-8-3-2-7-19(22)21-11-12-27-25(30-21)31-23(17-9-10-17)20(15-29-31)24(32)28-14-16-5-4-6-18(26)13-16/h2-8,11-13,15,17H,9-10,14H2,1H3,(H,28,32)
• InChIKey: HDZLGASETWLLPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.431442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2545595
• LogD (pH = 7.4): 4.254566
• Log P: 4.2545667
• 摩尔折射率: 123.4046 cm^3
• 极化性: 47.067406 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -7.05
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6