N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 675192
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1(nccc1)Cc1cc(C(=O)NCC(N2CCOCC2)c2ccncc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C22H25N5O2/c28-22(20-4-1-3-18(15-20)17-27-10-2-7-25-27)24-16-21(19-5-8-23-9-6-19)26-11-13-29-14-12-26/h1-10,15,21H,11-14,16-17H2,(H,24,28)
• InChIKey: FNCKYQHYNWOLBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[2-(4-morpholinyl)-2-(4-pyridinyl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.899701
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2130775
• LogD (pH = 7.4): 1.5598075
• Log P: 1.5666072
• 摩尔折射率: 122.7686 cm^3
• 极化性: 42.55197 Å^3
• 极化表面积: 72.28 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: 1
• Log P: -0.44
• LOG S: -1.69
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7