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

• ChemBase编号: 862742
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)COC)C(=O)N(CC=C)CC=C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)N(CC=C)CC=C
• InChI: InChI=1S/C20H21N5O2S/c1-4-10-24(11-5-2)19(26)15-13-22-25(17(15)14-27-3)20-21-9-8-16(23-20)18-7-6-12-28-18/h4-9,12-13H,1-2,10-11,14H2,3H3
• InChIKey: ICEKSARXNLWQHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1808321
• LogD (pH = 7.4): 3.1808336
• Log P: 3.1808336
• 摩尔折射率: 111.3259 cm^3
• 极化性: 42.349117 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.99
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8