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

• ChemBase编号: 327882
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccco1)CC=C
• InChI: InChI=1S/C19H19N5O2/c1-4-10-23(11-5-2)18(25)15-13-21-24(14(15)3)19-20-9-8-16(22-19)17-7-6-12-26-17/h4-9,12-13H,1-2,10-11H2,3H3
• InChIKey: JDGLBCRVKSRFMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methyl-N,N-bis(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methyl-N,N-bis(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: N,N-diallyl-1-[4-(2-furyl)-2-pyrimidinyl]-5-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): 2.8677068
• LogD (pH = 7.4): 2.8677156
• Log P: 2.8677156
• 摩尔折射率: 100.532 cm^3
• 极化性: 37.95091 Å^3
• 极化表面积: 77.05 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: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.95
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7