1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(4-methylphenyl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 443252
• 分子式: C26H23N5O3
• 平均质量: 453.49252
• 单一同位素质量: 453.18008962
• SMILES: n1(c(c(cn1)C(=O)NCc1ccc(cc1)C)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H23N5O3/c1-16-2-4-17(5-3-16)13-28-25(32)20-14-29-31(24(20)18-6-7-18)26-27-11-10-21(30-26)19-8-9-22-23(12-19)34-15-33-22/h2-5,8-12,14,18H,6-7,13,15H2,1H3,(H,28,32)
• InChIKey: FKZDZHXRFPDRFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(4-methylphenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-(4-methylbenzyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.478453
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.4061837
• LogD (pH = 7.4): 4.4061904
• Log P: 4.406191
• 摩尔折射率: 127.5331 cm^3
• 极化性: 49.119095 Å^3
• 极化表面积: 91.16 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: 7
• 质子供体: 1
• Log P: 3.85
• LOG S: -6.88
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6