3-(4-methoxyphenyl)-N-{1-[(4-methylphenyl)methyl]cyclopropyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 725527
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC1(CC1)Cc1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NC1(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C22H23N3O2/c1-15-3-5-16(6-4-15)14-22(11-12-22)23-21(26)20-13-19(24-25-20)17-7-9-18(27-2)10-8-17/h3-10,13H,11-12,14H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: CUUGSVMCHUZYOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-{1-[(4-methylphenyl)methyl]cyclopropyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-{1-[(4-methylphenyl)methyl]cyclopropyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(4-methoxyphenyl)-N-[1-(4-methylbenzyl)cyclopropyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.452837
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.062971
• LogD (pH = 7.4): 4.0593057
• Log P: 4.0630407
• 摩尔折射率: 106.335 cm^3
• 极化性: 41.45198 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.45
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6