N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 394949
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C19H26N4O3/c1-26-16-6-2-5-15(10-16)18-17(11-21-22-18)19(25)20-7-9-23-8-3-4-14(12-23)13-24/h2,5-6,10-11,14,24H,3-4,7-9,12-13H2,1H3,(H,20,25)(H,21,22)
• InChIKey: HNHRRWGUSCHILN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.756468
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5569103
• LogD (pH = 7.4): 0.21674506
• Log P: 0.942448
• 摩尔折射率: 101.4105 cm^3
• 极化性: 39.590652 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: 0.41
• LOG S: -2.16
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 7