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

• ChemBase编号: 407733
• 分子式: C23H25N5OS
• 平均质量: 419.5425
• 单一同位素质量: 419.17798145
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)CC=C
• InChI: InChI=1S/C23H25N5OS/c1-5-11-27(12-6-2)22(29)19-14-25-28(21(19)17-7-8-17)23-24-10-9-20(26-23)18-13-15(3)30-16(18)4/h5-6,9-10,13-14,17H,1-2,7-8,11-12H2,3-4H3
• InChIKey: YRIDGTKQMPHYQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N,N-bis(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N,N-bis(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: N,N-diallyl-5-cyclopropyl-1-[4-(2,5-dimethyl-3-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): 5.3033953
• LogD (pH = 7.4): 5.303402
• Log P: 5.303402
• 摩尔折射率: 122.5529 cm^3
• 极化性: 46.206673 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.09
• LOG S: -6.55
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 8