N-(4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide

• ChemBase编号: 372965
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1[nH]c(c(c1C)CCNC(=O)c1cc(c(NC(=O)c2occc2)cc1)C)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)NC(=O)c1ccco1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H22N4O3/c1-12-11-15(6-7-17(12)22-20(26)18-5-4-10-27-18)19(25)21-9-8-16-13(2)23-24-14(16)3/h4-7,10-11H,8-9H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: BTMNIHFJEYSWGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide
• IUPAC传统名: N-(4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide
• 别名: N-[4-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}carbonyl)-2-methylphenyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.335854
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3579707
• LogD (pH = 7.4): 2.361274
• Log P: 2.3613648
• 摩尔折射率: 105.7949 cm^3
• 极化性: 38.037518 Å^3
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.09
• LOG S: -2.8
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 6