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

• ChemBase编号: 367846
• 分子式: C22H29N5O2S
• 平均质量: 427.56296
• 单一同位素质量: 427.20419619
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(cc1)cccc3)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccc2)NS(=O)(=O)C)C
• InChI: InChI=1S/C22H29N5O2S/c1-16(2)21(25-30(3,28)29)22-24-23-20-10-11-26(12-13-27(20)22)15-17-8-9-18-6-4-5-7-19(18)14-17/h4-9,14,16,21,25H,10-13,15H2,1-3H3
• InChIKey: NNHJJINNOVDHRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.895899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5246531
• LogD (pH = 7.4): 1.2300808
• Log P: 1.7982248
• 摩尔折射率: 120.1233 cm^3
• 极化性: 47.715286 Å^3
• 极化表面积: 80.12 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: 1.67
• LOG S: -3.71
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4