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

• ChemBase编号: 498442
• 分子式: C23H18ClN5O3S
• 平均质量: 479.93872
• 单一同位素质量: 479.08188814
• SMILES: n1(c(c(cn1)C(=O)NCc1sc(cc1)Cl)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: Clc1ccc(s1)CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H18ClN5O3S/c24-20-6-4-15(33-20)10-26-22(30)16-11-27-29(21(16)13-1-2-13)23-25-8-7-17(28-23)14-3-5-18-19(9-14)32-12-31-18/h3-9,11,13H,1-2,10,12H2,(H,26,30)
• InChIKey: RODSDIGLEXXHJU-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]-N-[(5-chlorothiophen-2-yl)methyl]-5-cyclopropyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-N-[(5-chlorothiophen-2-yl)methyl]-5-cyclopropylpyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-N-[(5-chloro-2-thienyl)methyl]-5-cyclopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.310416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.5756845
• LogD (pH = 7.4): 4.5756907
• Log P: 4.575691
• 摩尔折射率: 123.3465 cm^3
• 极化性: 47.980442 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: 3.99
• LOG S: -7.16
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6