3-(2-hydroxyphenyl)-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 544138
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C19H26N4O3/c1-26-10-4-8-23-9-7-14(13-23)12-20-19(25)17-11-16(21-22-17)15-5-2-3-6-18(15)24/h2-3,5-6,11,14,24H,4,7-10,12-13H2,1H3,(H,20,25)(H,21,22)
• InChIKey: HBUMZANMKBPACD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-{[1-(3-methoxypropyl)-3-pyrrolidinyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.685664
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.26237
• LogD (pH = 7.4): -0.9279718
• Log P: 0.08115384
• 摩尔折射率: 101.8213 cm^3
• 极化性: 39.595585 Å^3
• 极化表面积: 90.48 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: 5
• 质子供体: 3
• Log P: -0.04
• LOG S: -2.51
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 8