1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 858791
• 分子式: C23H22N6O3
• 平均质量: 430.45918
• 单一同位素质量: 430.17533859
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N(Cc1n[nH]c(c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1COc2c(O1)cccc2)Cc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C23H22N6O3/c1-28(12-17-11-19(25-24-17)16-7-3-2-4-8-16)23(30)20-14-29(27-26-20)13-18-15-31-21-9-5-6-10-22(21)32-18/h2-11,14,18H,12-13,15H2,1H3,(H,24,25)
• InChIKey: JUVHHPDCRVLVKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.514159
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.756
• LogD (pH = 7.4): 2.7560155
• Log P: 2.7560487
• 摩尔折射率: 129.3263 cm^3
• 极化性: 45.791954 Å^3
• 极化表面积: 98.16 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: 7
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.88
• 极化表面积: 98.16 Å^2
• 可自由旋转的化学键: 6