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

• ChemBase编号: 523496
• 分子式: C24H26N6O4
• 平均质量: 462.50104
• 单一同位素质量: 462.20155334
• SMILES: n1(c(c(cn1)C(=O)NCCN1CCOCC1)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)NCCN1CCOCC1
• InChI: InChI=1S/C24H26N6O4/c31-23(25-7-8-29-9-11-32-12-10-29)18-14-27-30(22(18)16-1-2-16)24-26-6-5-19(28-24)17-3-4-20-21(13-17)34-15-33-20/h3-6,13-14,16H,1-2,7-12,15H2,(H,25,31)
• InChIKey: XBZDEPZPWGYUFK-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-(morpholin-4-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-(morpholin-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-[2-(4-morpholinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.474264
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.4296486
• LogD (pH = 7.4): 1.9551961
• Log P: 1.9684402
• 摩尔折射率: 124.9729 cm^3
• 极化性: 48.480694 Å^3
• 极化表面积: 103.63 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: 9
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.77
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 7