N-[2-(4-chlorophenoxy)ethyl]-N-(furan-2-ylmethyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 372057
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: c1(C(=O)N(Cc2occc2)CCOc2ccc(Cl)cc2)cn(nc1)C(C)C
• Canonical SMILES: Clc1ccc(cc1)OCCN(C(=O)c1cnn(c1)C(C)C)Cc1ccco1
• InChI: InChI=1S/C20H22ClN3O3/c1-15(2)24-13-16(12-22-24)20(25)23(14-19-4-3-10-26-19)9-11-27-18-7-5-17(21)6-8-18/h3-8,10,12-13,15H,9,11,14H2,1-2H3
• InChIKey: VVSOKWGBWWUTRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenoxy)ethyl]-N-(furan-2-ylmethyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenoxy)ethyl]-N-(furan-2-ylmethyl)-1-isopropylpyrazole-4-carboxamide
• 别名: N-[2-(4-chlorophenoxy)ethyl]-N-(2-furylmethyl)-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5052834
• LogD (pH = 7.4): 3.5052953
• Log P: 3.5052953
• 摩尔折射率: 115.3611 cm^3
• 极化性: 39.565765 Å^3
• 极化表面积: 60.5 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: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.83
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8