N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide

• ChemBase编号: 845986
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(N1CCCC1)CNC(=O)c1n[nH]c2c1COCC2
• InChI: InChI=1S/C19H23ClN4O2/c20-14-5-3-13(4-6-14)17(24-8-1-2-9-24)11-21-19(25)18-15-12-26-10-7-16(15)22-23-18/h3-6,17H,1-2,7-12H2,(H,21,25)(H,22,23)
• InChIKey: DQRHPPYKDVDJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• 别名: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.675684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3666775
• LogD (pH = 7.4): 1.8938
• Log P: 2.0097575
• 摩尔折射率: 102.8608 cm^3
• 极化性: 38.710175 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.37
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5