N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 617422
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C20H23N5O3/c1-25(11-14-9-16(23-21-14)13-7-8-13)20(26)17-10-15(22-24-17)12-28-19-6-4-3-5-18(19)27-2/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: PAJSEFXQSLTDAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-[(2-methoxyphenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.080882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0237305
• LogD (pH = 7.4): 2.02298
• Log P: 2.0238638
• 摩尔折射率: 105.7826 cm^3
• 极化性: 39.437115 Å^3
• 极化表面积: 96.13 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: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -5.54
• 极化表面积: 96.13 Å^2
• 可自由旋转的化学键: 7