(1,4-dioxan-2-ylmethyl)(methyl){[3-(propan-2-yl)-1H-pyrazol-5-yl]methyl}amine

• ChemBase编号: 382816
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: n1[nH]c(cc1C(C)C)CN(CC1OCCOC1)C
• Canonical SMILES: CC(c1cc([nH]n1)CN(CC1OCCOC1)C)C
• InChI: InChI=1S/C13H23N3O2/c1-10(2)13-6-11(14-15-13)7-16(3)8-12-9-17-4-5-18-12/h6,10,12H,4-5,7-9H2,1-3H3,(H,14,15)
• InChIKey: PGGCDQPWGDDDSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl){[3-(propan-2-yl)-1H-pyrazol-5-yl]methyl}amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)[(5-isopropyl-2H-pyrazol-3-yl)methyl]methylamine
• 别名: (1,4-dioxan-2-ylmethyl)[(3-isopropyl-1H-pyrazol-5-yl)methyl]methylamine

理论计算性质

JChem

• Acid pKa: 14.48514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35863027
• LogD (pH = 7.4): 1.1094235
• Log P: 1.308011
• 摩尔折射率: 71.7467 cm^3
• 极化性: 27.655125 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -0.92
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5