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

• ChemBase编号: 511363
• 分子式: C22H26N6O3
• 平均质量: 422.48024
• 单一同位素质量: 422.20663872
• SMILES: n12c(nnc1CCN(Cc1c(c(OC)ccc1)OC)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: COc1c(cccc1OC)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C22H26N6O3/c1-30-18-8-5-6-16(21(18)31-2)15-27-11-9-19-25-26-20(28(19)13-12-27)14-24-22(29)17-7-3-4-10-23-17/h3-8,10H,9,11-15H2,1-2H3,(H,24,29)
• InChIKey: QPQZLFCNOPRTBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.53
• LOG S: -4.03
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8

JChem

• LogD (pH = 5.5): -1.3142222
• LogD (pH = 7.4): 0.31037915
• Log P: 0.6473156
• 摩尔折射率: 117.6506 cm^3
• 极化性: 44.136856 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
• Acid pKa: 14.421071
• 质子受体: 7
• 质子供体: 1