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

• ChemBase编号: 362257
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(CC(C)C)cc1)C(NC(=O)c1c(occ1)C)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccoc1C)C)C
• InChI: InChI=1S/C25H33N5O2/c1-17(2)15-20-5-7-21(8-6-20)16-29-11-9-23-27-28-24(30(23)13-12-29)18(3)26-25(31)22-10-14-32-19(22)4/h5-8,10,14,17-18H,9,11-13,15-16H2,1-4H3,(H,26,31)
• InChIKey: IDCOPNYQLPHMHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(7-{[4-(2-methylpropyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(7-{[4-(2-methylpropyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-3-carboxamide
• 别名: N-{1-[7-(4-isobutylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.446304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9240398
• LogD (pH = 7.4): 2.688538
• Log P: 3.3926291
• 摩尔折射率: 128.2019 cm^3
• 极化性: 47.73258 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.29
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6