N-(1-{7-[(4-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: 586191
• 分子式: C19H29N5O3S
• 平均质量: 407.53026
• 单一同位素质量: 407.19911081
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)OC)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: COc1ccc(cc1)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C19H29N5O3S/c1-14(2)18(22-28(4,25)26)19-21-20-17-9-10-23(11-12-24(17)19)13-15-5-7-16(27-3)8-6-15/h5-8,14,18,22H,9-13H2,1-4H3
• InChIKey: DTIBCVSJIPGATC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-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-[(4-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-(4-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: 9.89626
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6970875
• LogD (pH = 7.4): 0.061340697
• Log P: 0.64877456
• 摩尔折射率: 110.1363 cm^3
• 极化性: 42.761875 Å^3
• 极化表面积: 89.35 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: 8
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4