5-cyclopropyl-N,N-diethyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 671502
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C1CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccs1)CC
• InChI: InChI=1S/C19H21N5OS/c1-3-23(4-2)18(25)14-12-21-24(17(14)13-7-8-13)19-20-10-9-15(22-19)16-6-5-11-26-16/h5-6,9-13H,3-4,7-8H2,1-2H3
• InChIKey: UUXNNEQKJPZLOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N,N-diethyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N,N-diethyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N,N-diethyl-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.259496
• LogD (pH = 7.4): 3.2595026
• Log P: 3.2595026
• 摩尔折射率: 103.3962 cm^3
• 极化性: 39.494072 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -5.16
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4