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

• ChemBase编号: 834415
• 分子式: C22H28N6OS
• 平均质量: 424.56232
• 单一同位素质量: 424.20453055
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C1CC1)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccs1)C)CC
• InChI: InChI=1S/C22H28N6OS/c1-4-27(5-2)13-12-26(3)21(29)17-15-24-28(20(17)16-8-9-16)22-23-11-10-18(25-22)19-7-6-14-30-19/h6-7,10-11,14-16H,4-5,8-9,12-13H2,1-3H3
• InChIKey: JOGGEIVPQUKOIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-methyl-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): 0.07070571
• LogD (pH = 7.4): 1.6579698
• Log P: 3.2781472
• 摩尔折射率: 121.4153 cm^3
• 极化性: 46.54409 Å^3
• 极化表面积: 67.15 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: 3.78
• LOG S: -4.18
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6