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

• ChemBase编号: 697790
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C1CC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)C
• InChI: InChI=1S/C19H21N5O2S/c1-12-10-20-19(22-16(12)15-4-3-9-27-15)24-17(13-5-6-13)14(11-21-24)18(26)23(2)7-8-25/h3-4,9-11,13,25H,5-8H2,1-2H3
• InChIKey: BVBFCWSILJWWIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3691993
• LogD (pH = 7.4): 2.369206
• Log P: 2.3692062
• 摩尔折射率: 105.2325 cm^3
• 极化性: 40.04975 Å^3
• 极化表面积: 84.14 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: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -4.76
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6