1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 858689
• 分子式: C21H24N6O3
• 平均质量: 408.45366
• 单一同位素质量: 408.19098866
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1COc2c(O1)cccc2)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H24N6O3/c1-26(11-17-15-6-2-3-7-16(15)22-23-17)21(28)18-12-27(25-24-18)10-14-13-29-19-8-4-5-9-20(19)30-14/h4-5,8-9,12,14H,2-3,6-7,10-11,13H2,1H3,(H,22,23)
• InChIKey: BAVRPCAIPNQVKN-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-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421094
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4050581
• LogD (pH = 7.4): 2.4051688
• Log P: 2.4051702
• 摩尔折射率: 121.8263 cm^3
• 极化性: 41.389927 Å^3
• 极化表面积: 98.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.17
• 极化表面积: 98.16 Å^2
• 可自由旋转的化学键: 5