5-(3-methoxyphenoxymethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 540663
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N(CC1N(CCC1)C)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(CC1CCCN1C)C
• InChI: InChI=1S/C19H26N4O3/c1-22-9-5-6-15(22)12-23(2)19(24)18-10-14(20-21-18)13-26-17-8-4-7-16(11-17)25-3/h4,7-8,10-11,15H,5-6,9,12-13H2,1-3H3,(H,20,21)
• InChIKey: PSFIGOMCHZARCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.14
• LOG S: -3.24
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 100.892 cm^3
• 极化性: 38.30463 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.094269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9677365
• LogD (pH = 7.4): 0.8014365
• Log P: 1.6581826