5-(2-chloro-4-methoxyphenoxymethyl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 405908
• 分子式: C18H20ClN5O3
• 平均质量: 389.8361
• 单一同位素质量: 389.12546721
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCc1c(n(nc1)C)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCc1cnn(c1C)C
• InChI: InChI=1S/C18H20ClN5O3/c1-11-12(9-21-24(11)2)8-20-18(25)16-6-13(22-23-16)10-27-17-5-4-14(26-3)7-15(17)19/h4-7,9H,8,10H2,1-3H3,(H,20,25)(H,22,23)
• InChIKey: BBVQIEIFUDMVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.108529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0223222
• LogD (pH = 7.4): 2.0144575
• Log P: 2.0226674
• 摩尔折射率: 114.2355 cm^3
• 极化性: 38.344036 Å^3
• 极化表面积: 94.06 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: 2
• Log P: 2.46
• LOG S: -5.98
• 极化表面积: 94.06 Å^2
• 可自由旋转的化学键: 6