N-[1-({[3-(pyridin-3-yloxy)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 512895
• 分子式: C21H21N5O5
• 平均质量: 423.42194
• 单一同位素质量: 423.1542688
• SMILES: n1(ncc(c1)NC(=O)c1cc2c(OCO2)cc1)CC(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2)NCCCOc1cccnc1
• InChI: InChI=1S/C21H21N5O5/c27-20(23-7-2-8-29-17-3-1-6-22-11-17)13-26-12-16(10-24-26)25-21(28)15-4-5-18-19(9-15)31-14-30-18/h1,3-6,9-12H,2,7-8,13-14H2,(H,23,27)(H,25,28)
• InChIKey: LOHHHOQNCRTOOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[3-(pyridin-3-yloxy)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[1-({[3-(pyridin-3-yloxy)propyl]carbamoyl}methyl)pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[1-(2-oxo-2-{[3-(3-pyridinyloxy)propyl]amino}ethyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.474249
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.427403
• LogD (pH = 7.4): 0.49630487
• Log P: 0.49727783
• 摩尔折射率: 122.326 cm^3
• 极化性: 42.079292 Å^3
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.69
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 9