1-[4-(furan-2-yl)pyrimidin-2-yl]-N,5-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 480573
• 分子式: C20H20N6O2S
• 平均质量: 408.4768
• 单一同位素质量: 408.13684491
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)c(n(c2nc(c3occc3)ccn2)nc1)C
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1cnn(c1C)c1nccc(n1)c1ccco1)C)C
• InChI: InChI=1S/C20H20N6O2S/c1-12-11-29-18(23-12)14(3)25(4)19(27)15-10-22-26(13(15)2)20-21-8-7-16(24-20)17-6-5-9-28-17/h5-11,14H,1-4H3
• InChIKey: DVCGHYLPQJDRCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-N,5-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-N,5-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2-furyl)-2-pyrimidinyl]-N,5-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-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): 2.5616474
• LogD (pH = 7.4): 2.5617812
• Log P: 2.5617828
• 摩尔折射率: 110.44 cm^3
• 极化性: 42.061592 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.77
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5