2-methyl-N-[(7-{[4-(propan-2-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]butanamide

• ChemBase编号: 453535
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(OC(C)C)cc1)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OC(C)C)C
• InChI: InChI=1S/C22H33N5O2/c1-5-17(4)22(28)23-14-21-25-24-20-10-11-26(12-13-27(20)21)15-18-6-8-19(9-7-18)29-16(2)3/h6-9,16-17H,5,10-15H2,1-4H3,(H,23,28)
• InChIKey: PDVPZDCOESZJQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(7-{[4-(propan-2-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]butanamide
• IUPAC传统名: N-({7-[(4-isopropoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methylbutanamide
• 别名: N-{[7-(4-isopropoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.402972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23865204
• LogD (pH = 7.4): 1.5274106
• Log P: 2.2441084
• 摩尔折射率: 116.0156 cm^3
• 极化性: 44.15764 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.66
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6