N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 691362
• 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)c1cc(OC)ccc1)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C19H26N4O3/c1-26-16-7-4-5-14(11-16)17-12-18(22-21-17)19(25)20-8-10-23-9-3-2-6-15(23)13-24/h4-5,7,11-12,15,24H,2-3,6,8-10,13H2,1H3,(H,20,25)(H,21,22)
• InChIKey: LPDRODDGBAACRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.3771105
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0356992
• LogD (pH = 7.4): 0.7180237
• Log P: 1.1956631
• 摩尔折射率: 100.949 cm^3
• 极化性: 39.59087 Å^3
• 极化表面积: 90.48 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: 5
• 质子供体: 3
• Log P: 0.66
• LOG S: -2.38
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 7