N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-[(3-methoxyphenyl)amino]-N-methylbutanamide

• ChemBase编号: 716342
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1([nH]nc(c1)CN(C(=O)C(Nc1cc(OC)ccc1)CC)C)C1CC1
• Canonical SMILES: COc1cccc(c1)NC(C(=O)N(Cc1n[nH]c(c1)C1CC1)C)CC
• InChI: InChI=1S/C19H26N4O2/c1-4-17(20-14-6-5-7-16(10-14)25-3)19(24)23(2)12-15-11-18(22-21-15)13-8-9-13/h5-7,10-11,13,17,20H,4,8-9,12H2,1-3H3,(H,21,22)
• InChIKey: JBBHNMPKYZIXAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-[(3-methoxyphenyl)amino]-N-methylbutanamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-[(3-methoxyphenyl)amino]-N-methylbutanamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-[(3-methoxyphenyl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 14.068032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.231202
• LogD (pH = 7.4): 2.231488
• Log P: 2.2314918
• 摩尔折射率: 99.554 cm^3
• 极化性: 37.36177 Å^3
• 极化表面积: 70.25 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: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.77
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8