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

• ChemBase编号: 500292
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: c1(n2c(nn1)CCN(CC2)CC1CCCCC1)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)CC1CCCCC1)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C23H34N6O/c1-17(2)21(25-23(30)19-10-6-7-12-24-19)22-27-26-20-11-13-28(14-15-29(20)22)16-18-8-4-3-5-9-18/h6-7,10,12,17-18,21H,3-5,8-9,11,13-16H2,1-2H3,(H,25,30)
• InChIKey: SSOUBQPSZTZQRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(cyclohexylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}pyridine-2-carboxamide
• IUPAC传统名: N-{1-[7-(cyclohexylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}pyridine-2-carboxamide
• 别名: N-{1-[7-(cyclohexylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.409046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32025293
• LogD (pH = 7.4): 1.3299627
• Log P: 2.8087277
• 摩尔折射率: 119.3461 cm^3
• 极化性: 45.330032 Å^3
• 极化表面积: 75.94 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: 2.86
• LOG S: -4.44
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5