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

• ChemBase编号: 387682
• 分子式: C21H36N6O
• 平均质量: 388.55014
• 单一同位素质量: 388.2950598
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)C1(N2CCCC2)CCCCC1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)C1(CCCCC1)N1CCCC1)C
• InChI: InChI=1S/C21H36N6O/c1-16(2)18(19-25-24-17-8-11-22-12-15-27(17)19)23-20(28)21(9-4-3-5-10-21)26-13-6-7-14-26/h16,18,22H,3-15H2,1-2H3,(H,23,28)
• InChIKey: HHYJZDVINQQDSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.873637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.4261036
• LogD (pH = 7.4): -1.2296095
• Log P: 1.6137578
• 摩尔折射率: 112.1888 cm^3
• 极化性: 43.16901 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.42
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5