N-(2-methyl-1-{7-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)pyridine-2-carboxamide

• ChemBase编号: 636003
• 分子式: C23H26N6O2S
• 平均质量: 450.55654
• 单一同位素质量: 450.1837951
• SMILES: c1(n2c(nn1)CCN(C(=O)/C=C/c1sccc1)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)/C=C/c1cccs1)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C23H26N6O2S/c1-16(2)21(25-23(31)18-7-3-4-11-24-18)22-27-26-19-10-12-28(13-14-29(19)22)20(30)9-8-17-6-5-15-32-17/h3-9,11,15-16,21H,10,12-14H2,1-2H3,(H,25,31)/b9-8+
• InChIKey: JJFFWZHUIKHIBP-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{7-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)pyridine-2-carboxamide
• IUPAC传统名: N-(2-methyl-1-{7-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)pyridine-2-carboxamide
• 别名: N-(2-methyl-1-{7-[(2E)-3-(2-thienyl)-2-propenoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.194785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1935837
• LogD (pH = 7.4): 2.1936452
• Log P: 2.1936522
• 摩尔折射率: 125.1784 cm^3
• 极化性: 46.641747 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: 1.79
• LOG S: -6.06
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5