5-cyclopropyl-N-(2-methoxyethyl)-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 729014
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1(c(c(cn1)C(=O)NCCOC)C1CC1)c1nc(c2cc(OC)ccc2)ccn1
• Canonical SMILES: COCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccc(c1)OC
• InChI: InChI=1S/C21H23N5O3/c1-28-11-10-22-20(27)17-13-24-26(19(17)14-6-7-14)21-23-9-8-18(25-21)15-4-3-5-16(12-15)29-2/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3,(H,22,27)
• InChIKey: NTMCXVRYRKZZQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(2-methoxyethyl)-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(2-methoxyethyl)-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-(2-methoxyethyl)-1-[4-(3-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.460197
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.340409
• LogD (pH = 7.4): 2.3404155
• Log P: 2.340416
• 摩尔折射率: 109.6191 cm^3
• 极化性: 42.19753 Å^3
• 极化表面积: 91.16 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: 1
• Log P: 1.84
• LOG S: -5.06
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6