5-(methoxymethyl)-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: 447960
• 分子式: C23H24N6O2S
• 平均质量: 448.54066
• 单一同位素质量: 448.16814504
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)COC)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C23H24N6O2S/c1-16-13-25-23(27-21(16)20-8-6-12-32-20)29-19(15-31-3)18(14-26-29)22(30)28(2)11-9-17-7-4-5-10-24-17/h4-8,10,12-14H,9,11,15H2,1-3H3
• InChIKey: MPRCNOQGYJMILS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-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-(methoxymethyl)-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[2-(pyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-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

Provided by Chembridge

• Log P: 1.69
• LOG S: -5.25
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0

JChem

• 摩尔折射率: 124.6746 cm^3
• 极化性: 47.767403 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0130663
• LogD (pH = 7.4): 3.0564563
• Log P: 3.0570407