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

• ChemBase编号: 373607
• 分子式: C22H18N6O3S
• 平均质量: 446.48172
• 单一同位素质量: 446.11610947
• SMILES: n1(c(c(cn1)C(=O)NCc1nccs1)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)NCc1nccs1
• InChI: InChI=1S/C22H18N6O3S/c29-21(25-11-19-23-7-8-32-19)15-10-26-28(20(15)13-1-2-13)22-24-6-5-16(27-22)14-3-4-17-18(9-14)31-12-30-17/h3-10,13H,1-2,11-12H2,(H,25,29)
• InChIKey: DWQHZWUZLDOGLI-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-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.192621
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6245255
• LogD (pH = 7.4): 2.6247253
• Log P: 2.6247284
• 摩尔折射率: 117.0273 cm^3
• 极化性: 45.17212 Å^3
• 极化表面积: 104.05 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: 8
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.7
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 6