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

• ChemBase编号: 534936
• 分子式: C23H31N5O3S
• 平均质量: 457.58894
• 单一同位素质量: 457.21476088
• SMILES: c1(n2c(nn1)CCN(Cc1c3c(c(cc1)OC)cccc3)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C23H31N5O3S/c1-16(2)22(26-32(4,29)30)23-25-24-21-11-12-27(13-14-28(21)23)15-17-9-10-20(31-3)19-8-6-5-7-18(17)19/h5-10,16,22,26H,11-15H2,1-4H3
• InChIKey: PODXVBUZPVYOAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-methoxynaphthalen-1-yl)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-methoxynaphthalen-1-yl)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-methoxy-1-naphthyl)methyl]-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

• 里宾斯基五规则: true
• Acid pKa: 9.895007
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6114557
• LogD (pH = 7.4): 1.1307597
• Log P: 1.7234095
• 摩尔折射率: 126.5865 cm^3
• 极化性: 50.235043 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.36
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4