N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 510277
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: c1(C(=O)N(CC2OCCOC2)C)cn(nc1)C(C)C
• Canonical SMILES: CN(C(=O)c1cnn(c1)C(C)C)CC1COCCO1
• InChI: InChI=1S/C13H21N3O3/c1-10(2)16-7-11(6-14-16)13(17)15(3)8-12-9-18-4-5-19-12/h6-7,10,12H,4-5,8-9H2,1-3H3
• InChIKey: HOAAPINXJWOWGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-1-isopropyl-N-methylpyrazole-4-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-1-isopropyl-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26676032
• LogD (pH = 7.4): 0.26677224
• Log P: 0.2667724
• 摩尔折射率: 82.7888 cm^3
• 极化性: 27.180054 Å^3
• 极化表面积: 56.59 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: 0
• Log P: -0.61
• LOG S: -1.94
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4