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

• ChemBase编号: 599104
• 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(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)Cc1ccncc1
• InChI: InChI=1S/C24H24N6OS/c1-3-29(15-17-8-10-25-11-9-17)23(31)19-14-27-30(22(19)18-6-7-18)24-26-13-16(2)21(28-24)20-5-4-12-32-20/h4-5,8-14,18H,3,6-7,15H2,1-2H3
• InChIKey: MXGRIADJFGGDQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-ethyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-ethyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-ethyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-N-(4-pyridinylmethyl)-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): 3.8133092
• LogD (pH = 7.4): 3.921297
• Log P: 3.922917
• 摩尔折射率: 126.1445 cm^3
• 极化性: 48.105556 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: 3.47
• LOG S: -5.63
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6