1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase编号: 492347
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(C2(CC2)C(=O)N)nc(nn1c1cc2c(OCCO2)cc1)c1ccncc1
• Canonical SMILES: NC(=O)C1(CC1)c1nc(nn1c1ccc2c(c1)OCCO2)c1ccncc1
• InChI: InChI=1S/C19H17N5O3/c20-17(25)19(5-6-19)18-22-16(12-3-7-21-8-4-12)23-24(18)13-1-2-14-15(11-13)27-10-9-26-14/h1-4,7-8,11H,5-6,9-10H2,(H2,20,25)
• InChIKey: UQMBUUQZUGYVHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• 别名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.305083
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7842139
• LogD (pH = 7.4): 1.7852873
• Log P: 1.785301
• 摩尔折射率: 107.6857 cm^3
• 极化性: 38.059338 Å^3
• 极化表面积: 105.15 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: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.67
• 极化表面积: 105.15 Å^2
• 可自由旋转的化学键: 4