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

• ChemBase编号: 359586
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1n(c(c(c1C)CCC(=O)NCC(N1CCOCC1)c1ncccc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C20H29N5O2/c1-15-17(16(2)24(3)23-15)7-8-20(26)22-14-19(18-6-4-5-9-21-18)25-10-12-27-13-11-25/h4-6,9,19H,7-8,10-14H2,1-3H3,(H,22,26)
• InChIKey: UBEPIVKSOAMGOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.450765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.726493
• LogD (pH = 7.4): 0.82997525
• Log P: 0.8314607
• 摩尔折射率: 116.1025 cm^3
• 极化性: 40.3894 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: -0.46
• LOG S: -1.53
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7