1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-methyl-N,N-bis(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 847738
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccc2c(c1)OCO2)CC=C
• InChI: InChI=1S/C22H21N5O3/c1-4-10-26(11-5-2)21(28)17-13-24-27(15(17)3)22-23-9-8-18(25-22)16-6-7-19-20(12-16)30-14-29-19/h4-9,12-13H,1-2,10-11,14H2,3H3
• InChIKey: MXULJHMMEUJWGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-methyl-N,N-bis(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-methyl-N,N-bis(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: N,N-diallyl-1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4306934
• LogD (pH = 7.4): 3.4307024
• Log P: 3.4307024
• 摩尔折射率: 113.908 cm^3
• 极化性: 43.534798 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.76
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7