4-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 622684
• 分子式: C16H18ClN3O3
• 平均质量: 335.78542
• 单一同位素质量: 335.10366913
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1n(C)nc(c1Cl)C)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H18ClN3O3/c1-10-14(17)15(20(3)18-10)16(21)19(2)8-11-9-22-12-6-4-5-7-13(12)23-11/h4-7,11H,8-9H2,1-3H3
• InChIKey: XKQQQJGZNSXAOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 摩尔折射率: 97.8236 cm^3
• 极化性: 33.074387 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7291118
• LogD (pH = 7.4): 1.7291344
• Log P: 1.7291347

Provided by Chembridge

• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.08