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

• ChemBase编号: 535115
• 分子式: C22H23N5O3S
• 平均质量: 437.51472
• 单一同位素质量: 437.15216062
• SMILES: n1(c(c(cn1)C(=O)NCCCSC)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: CSCCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N5O3S/c1-31-10-2-8-23-21(28)16-12-25-27(20(16)14-3-4-14)22-24-9-7-17(26-22)15-5-6-18-19(11-15)30-13-29-18/h5-7,9,11-12,14H,2-4,8,10,13H2,1H3,(H,23,28)
• InChIKey: AONLGFLCRNSNKR-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-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[3-(methylsulfanyl)propyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-[3-(methylthio)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.491479
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1765256
• LogD (pH = 7.4): 3.176532
• Log P: 3.1765325
• 摩尔折射率: 119.7166 cm^3
• 极化性: 46.355278 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.58
• LOG S: -6.23
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 7