5-cyclopropyl-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 330794
• 分子式: C24H24N6OS
• 平均质量: 444.55196
• 单一同位素质量: 444.17323042
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C1CC1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)CCc1ccccn1
• InChI: InChI=1S/C24H24N6OS/c1-16-14-26-24(28-21(16)20-7-5-13-32-20)30-22(17-8-9-17)19(15-27-30)23(31)29(2)12-10-18-6-3-4-11-25-18/h3-7,11,13-15,17H,8-10,12H2,1-2H3
• InChIKey: PPDVCORNZBCHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[2-(pyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-methyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-N-[2-(2-pyridinyl)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): 3.8406138
• LogD (pH = 7.4): 3.884009
• Log P: 3.8845935
• 摩尔折射率: 125.5731 cm^3
• 极化性: 48.108276 Å^3
• 极化表面积: 76.8 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: 2.85
• LOG S: -6.44
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 7