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

• ChemBase编号: 756461
• 分子式: C24H21N5O3S
• 平均质量: 459.52024
• 单一同位素质量: 459.13651056
• SMILES: n1(c(c(cn1)C(=O)NCCc1sccc1)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)NCCc1cccs1
• InChI: InChI=1S/C24H21N5O3S/c30-23(25-9-7-17-2-1-11-33-17)18-13-27-29(22(18)15-3-4-15)24-26-10-8-19(28-24)16-5-6-20-21(12-16)32-14-31-20/h1-2,5-6,8,10-13,15H,3-4,7,9,14H2,(H,25,30)
• InChIKey: XTOIFNWIYAKBTE-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-[2-(thiophen-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[2-(thiophen-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-[2-(2-thienyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.48693
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.094305
• LogD (pH = 7.4): 4.094311
• Log P: 4.0943117
• 摩尔折射率: 124.2472 cm^3
• 极化性: 47.863495 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.36
• LOG S: -6.73
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 7