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

• ChemBase编号: 774819
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1cccs1)CC=C
• InChI: InChI=1S/C19H19N5OS/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: OJFVRISUBJFJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N,N-bis(prop-2-en-1-yl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N,N-bis(prop-2-en-1-yl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N,N-diallyl-5-methyl-1-[4-(2-thienyl)-2-pyrimidinyl]-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): 3.584608
• LogD (pH = 7.4): 3.584617
• Log P: 3.5846171
• 摩尔折射率: 105.031 cm^3
• 极化性: 39.739006 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.6
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7