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

• ChemBase编号: 691265
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1n(ccc1C)CCC(=O)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C18H25N5O2/c1-15-4-8-23(21-15)9-5-18(24)20-14-17(16-2-6-19-7-3-16)22-10-12-25-13-11-22/h2-4,6-8,17H,5,9-14H2,1H3,(H,20,24)
• InChIKey: YMPWHXIBCFDKAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-pyrazol-1-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(3-methylpyrazol-1-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]propanamide
• 别名: 3-(3-methyl-1H-pyrazol-1-yl)-N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.327262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4053693
• LogD (pH = 7.4): 0.02159812
• Log P: 0.03091737
• 摩尔折射率: 106.2753 cm^3
• 极化性: 36.869373 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: -0.73
• LOG S: -1.09
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7