N-(2-methyl-1-{7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)oxolane-3-carboxamide

• ChemBase编号: 685182
• 分子式: C26H34N6O3
• 平均质量: 478.58656
• 单一同位素质量: 478.26923898
• SMILES: c1(n2c(nn1)CCN(C(=O)Cc1c([nH]c3c1cccc3)C)CC2)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)Cc1c(C)[nH]c2c1cccc2)NC(=O)C1COCC1)C
• InChI: InChI=1S/C26H34N6O3/c1-16(2)24(28-26(34)18-9-13-35-15-18)25-30-29-22-8-10-31(11-12-32(22)25)23(33)14-20-17(3)27-21-7-5-4-6-19(20)21/h4-7,16,18,24,27H,8-15H2,1-3H3,(H,28,34)
• InChIKey: CGTYDAHHBMJBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-methyl-1-{7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)oxolane-3-carboxamide
• 别名: N-(2-methyl-1-{7-[(2-methyl-1H-indol-3-yl)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.795148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1639429
• LogD (pH = 7.4): 1.163992
• Log P: 1.1639942
• 摩尔折射率: 134.6845 cm^3
• 极化性: 52.091812 Å^3
• 极化表面积: 105.14 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: 2
• Log P: 1.69
• LOG S: -5.21
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 5