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

• ChemBase编号: 618461
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: n1(c(c(cn1)C(=O)NCC(O)CC)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCC(CC)O
• InChI: InChI=1S/C18H21N5O3S/c1-3-12(24)9-20-17(25)13-10-21-23(15(13)11-26-2)18-19-7-6-14(22-18)16-5-4-8-27-16/h4-8,10,12,24H,3,9,11H2,1-2H3,(H,20,25)
• InChIKey: YTHGEGFWYSBNQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.001064
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7436517
• LogD (pH = 7.4): 1.7436523
• Log P: 1.7436533
• 摩尔折射率: 103.3389 cm^3
• 极化性: 39.79983 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.28
• LOG S: -4.65
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 6