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

• ChemBase编号: 643645
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(cc[nH]1)c1ccc(C(=O)NCC(N2CCOCC2)c2ncccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C21H23N5O2/c27-21(17-6-4-16(5-7-17)18-8-10-24-25-18)23-15-20(19-3-1-2-9-22-19)26-11-13-28-14-12-26/h1-10,20H,11-15H2,(H,23,27)(H,24,25)
• InChIKey: GIBAYBWDLTVUPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.367149
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9092613
• LogD (pH = 7.4): 1.9841506
• Log P: 1.9851948
• 摩尔折射率: 107.2571 cm^3
• 极化性: 42.150047 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -1.88
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6