N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 612673
• 分子式: C23H23N5O2S
• 平均质量: 433.52602
• 单一同位素质量: 433.157246
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C)c1ncc(c(n1)c1cccs1)C)CC(c1ccccc1)O
• InChI: InChI=1S/C23H23N5O2S/c1-15-12-24-23(26-21(15)20-10-7-11-31-20)28-16(2)18(13-25-28)22(30)27(3)14-19(29)17-8-5-4-6-9-17/h4-13,19,29H,14H2,1-3H3
• InChIKey: KTLADKIZXGLGRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.092558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.729668
• LogD (pH = 7.4): 3.7296767
• Log P: 3.729677
• 摩尔折射率: 122.3219 cm^3
• 极化性: 46.66989 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: 3.08
• LOG S: -6.13
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6