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

• ChemBase编号: 717948
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C1CC1)C(=O)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC)C(C)C
• InChI: InChI=1S/C23H27N5O3/c1-15(2)27(12-13-29)22(30)18-14-25-28(21(18)16-8-9-16)23-24-11-10-19(26-23)17-6-4-5-7-20(17)31-3/h4-7,10-11,14-16,29H,8-9,12-13H2,1-3H3
• InChIKey: DMCFYEBXCJPBAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6943417
• LogD (pH = 7.4): 2.6943483
• Log P: 2.6943483
• 摩尔折射率: 118.932 cm^3
• 极化性: 45.80934 Å^3
• 极化表面积: 93.37 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: 1
• Log P: 1.95
• LOG S: -4.65
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6