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

• ChemBase编号: 544940
• 分子式: C23H19N5O3S
• 平均质量: 445.49366
• 单一同位素质量: 445.12086049
• SMILES: n1(c(c(cn1)C(=O)NCc1cscc1)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)NCc1cscc1
• InChI: InChI=1S/C23H19N5O3S/c29-22(25-10-14-6-8-32-12-14)17-11-26-28(21(17)15-1-2-15)23-24-7-5-18(27-23)16-3-4-19-20(9-16)31-13-30-19/h3-9,11-12,15H,1-2,10,13H2,(H,25,29)
• InChIKey: BCOOQLFMBAESEV-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-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(thiophen-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-(3-thienylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.400792
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6732042
• LogD (pH = 7.4): 3.6732109
• Log P: 3.673211
• 摩尔折射率: 119.5977 cm^3
• 极化性: 46.022972 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: 3.23
• LOG S: -6.27
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6