[4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)morpholin-3-yl]methanol

• ChemBase编号: 792560
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: c1(C(=O)N2C(COCC2)CO)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCOCC1CO)C
• InChI: InChI=1S/C13H21N3O3/c1-3-4-15-7-12(10(2)14-15)13(18)16-5-6-19-9-11(16)8-17/h7,11,17H,3-6,8-9H2,1-2H3
• InChIKey: RNBCLLIFFDWBJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)morpholin-3-yl]methanol
• IUPAC传统名: [4-(3-methyl-1-propylpyrazole-4-carbonyl)morpholin-3-yl]methanol
• 别名: {4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-morpholinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.020104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1391701
• LogD (pH = 7.4): -0.13903826
• Log P: -0.13903658
• 摩尔折射率: 82.7343 cm^3
• 极化性: 27.03424 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.96
• LOG S: -1.64
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4