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

• ChemBase编号: 690709
• 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)NCc1sccc1)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)NCc1cccs1
• InChI: InChI=1S/C23H19N5O3S/c29-22(25-11-16-2-1-9-32-16)17-12-26-28(21(17)14-3-4-14)23-24-8-7-18(27-23)15-5-6-19-20(10-15)31-13-30-19/h1-2,5-10,12,14H,3-4,11,13H2,(H,25,29)
• InChIKey: WWZCKOFLFFEXFT-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-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-(2-thienylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.32278
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8056438
• LogD (pH = 7.4): 3.80565
• Log P: 3.8056507
• 摩尔折射率: 119.3818 cm^3
• 极化性: 46.02559 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: -6.38
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6