N-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}pyridine-3-carboxamide

• ChemBase编号: 785838
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(OCO3)cc1)CC2)C(NC(=O)c1cnccc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2)NC(=O)c1cccnc1)C
• InChI: InChI=1S/C25H30N6O3/c1-17(2)12-20(27-25(32)19-4-3-8-26-14-19)24-29-28-23-7-9-30(10-11-31(23)24)15-18-5-6-21-22(13-18)34-16-33-21/h3-6,8,13-14,17,20H,7,9-12,15-16H2,1-2H3,(H,27,32)
• InChIKey: UMYDJGDALXVCBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}pyridine-3-carboxamide
• IUPAC传统名: N-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}pyridine-3-carboxamide
• 别名: N-{1-[7-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.786887
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.29719418
• LogD (pH = 7.4): 1.4472641
• Log P: 2.0229156
• 摩尔折射率: 129.0306 cm^3
• 极化性: 48.917423 Å^3
• 极化表面积: 94.4 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: 8
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.0
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6