4-{1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-1H-pyrazole-4-carbonyl}thiomorpholine

• ChemBase编号: 794429
• 分子式: C22H21N5O3S
• 平均质量: 435.49884
• 单一同位素质量: 435.13651056
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C1CC1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)N1CCSCC1
• InChI: InChI=1S/C22H21N5O3S/c28-21(26-7-9-31-10-8-26)16-12-24-27(20(16)14-1-2-14)22-23-6-5-17(25-22)15-3-4-18-19(11-15)30-13-29-18/h3-6,11-12,14H,1-2,7-10,13H2
• InChIKey: RVNBKMISWVIBLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-1H-pyrazole-4-carbonyl}thiomorpholine
• IUPAC传统名: 4-{1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carbonyl}thiomorpholine
• 别名: 4-({1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-1H-pyrazol-4-yl}carbonyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.753124
• LogD (pH = 7.4): 2.753131
• Log P: 2.753131
• 摩尔折射率: 118.1361 cm^3
• 极化性: 45.63296 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.41
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4