N-(1-{7-[(2-hydroxy-3-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide

• ChemBase编号: 554547
• 分子式: C19H29N5O4S
• 平均质量: 423.52966
• 单一同位素质量: 423.19402543
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(OC)ccc1)O)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: COc1cccc(c1O)CN1CCc2n(CC1)c(nn2)C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C19H29N5O4S/c1-13(2)17(22-29(4,26)27)19-21-20-16-8-9-23(10-11-24(16)19)12-14-6-5-7-15(28-3)18(14)25/h5-7,13,17,22,25H,8-12H2,1-4H3
• InChIKey: XLFXTCPQECXYFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-hydroxy-3-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• IUPAC传统名: N-(1-{7-[(2-hydroxy-3-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• 别名: N-{1-[7-(2-hydroxy-3-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.22667
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.338582
• LogD (pH = 7.4): -0.58683914
• Log P: 0.04323781
• 摩尔折射率: 112.1172 cm^3
• 极化性: 43.398434 Å^3
• 极化表面积: 109.58 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: 9
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.17
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 4