N-(cyclopropylmethyl)-5-(methoxymethyl)-N-propyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 746249
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)COC)C(=O)N(CC1CC1)CCC
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)N(CC1CC1)CCC
• InChI: InChI=1S/C21H25N5O2S/c1-3-10-25(13-15-6-7-15)20(27)16-12-23-26(18(16)14-28-2)21-22-9-8-17(24-21)19-5-4-11-29-19/h4-5,8-9,11-12,15H,3,6-7,10,13-14H2,1-2H3
• InChIKey: VIQCXVLGHHIMND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-5-(methoxymethyl)-N-propyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-5-(methoxymethyl)-N-propyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-(cyclopropylmethyl)-5-(methoxymethyl)-N-propyl-1-[4-(2-thienyl)-2-pyrimidinyl]-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): 3.37824
• LogD (pH = 7.4): 3.3782415
• Log P: 3.3782415
• 摩尔折射率: 114.2151 cm^3
• 极化性: 43.949265 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.81
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6