N-[cyclopropyl(4-methoxyphenyl)methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 739897
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NC(C1CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(C1CC1)NC(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25N3O2/c1-12-17(13(2)22-21-12)10-11-18(23)20-19(14-4-5-14)15-6-8-16(24-3)9-7-15/h6-9,14,19H,4-5,10-11H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: JMPNZCCBEHVUND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methoxyphenyl)methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[cyclopropyl(4-methoxyphenyl)methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• 别名: N-[cyclopropyl(4-methoxyphenyl)methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.941392
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5111313
• LogD (pH = 7.4): 2.5145147
• Log P: 2.5145578
• 摩尔折射率: 94.8021 cm^3
• 极化性: 36.13627 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.73
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7