N-({7-[(2E)-2-methylbut-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide

• ChemBase编号: 388363
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n12c(nnc1CCN(C(=O)/C(=C/C)/C)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: C/C=C(/C(=O)N1CCc2n(CC1)c(nn2)CNC(=O)CCc1cccnc1)\C
• InChI: InChI=1S/C20H26N6O2/c1-3-15(2)20(28)25-10-8-17-23-24-18(26(17)12-11-25)14-22-19(27)7-6-16-5-4-9-21-13-16/h3-5,9,13H,6-8,10-12,14H2,1-2H3,(H,22,27)/b15-3+
• InChIKey: TTZRFQJXQNJDNZ-CRKCGEKBSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-2-methylbut-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-({7-[(2E)-2-methylbut-2-enoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• 别名: N-({7-[(2E)-2-methyl-2-butenoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.174409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.049527124
• LogD (pH = 7.4): 0.041118022
• Log P: 0.042441588
• 摩尔折射率: 108.0855 cm^3
• 极化性: 40.35964 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: -0.95
• LOG S: -4.17
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6