N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 839777
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H23N5O3/c1-13(2)19-21-7-8-25(19)11-14-9-16(24-23-14)20(26)22-10-15-12-27-17-5-3-4-6-18(17)28-15/h3-9,13,15H,10-12H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: CDBSVZDITQQAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.639032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2668072
• LogD (pH = 7.4): 2.0662143
• Log P: 2.1060479
• 摩尔折射率: 104.0488 cm^3
• 极化性: 39.371113 Å^3
• 极化表面积: 94.06 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: 6
• 质子供体: 2
• Log P: 2.56
• LOG S: -5.81
• 极化表面积: 94.06 Å^2
• 可自由旋转的化学键: 5