5-(2-chloro-4-methoxyphenoxymethyl)-N-(oxolan-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 695970
• 分子式: C17H20ClN3O4
• 平均质量: 365.8114
• 单一同位素质量: 365.11423382
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCC1COCC1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCC1COCC1
• InChI: InChI=1S/C17H20ClN3O4/c1-23-13-2-3-16(14(18)7-13)25-10-12-6-15(21-20-12)17(22)19-8-11-4-5-24-9-11/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: RNHUORSPGBTQNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(oxolan-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(oxolan-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(tetrahydrofuran-3-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.114002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6894435
• LogD (pH = 7.4): 1.6814425
• Log P: 1.6895478
• 摩尔折射率: 94.1635 cm^3
• 极化性: 35.762165 Å^3
• 极化表面积: 85.47 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: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.5
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 7