1-[(1s,4s)-4-aminocyclohexyl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 508452
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C17H26N8O/c18-12-5-7-13(8-6-12)25-11-14(20-23-25)17(26)19-10-16-22-21-15-4-2-1-3-9-24(15)16/h11-13H,1-10,18H2,(H,19,26)/t12-,13+
• InChIKey: IYNUTYNUHKEIMT-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1s,4s)-4-aminocyclohexyl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(1s,4s)-4-aminocyclohexyl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.608454
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0605683
• LogD (pH = 7.4): -2.7714067
• Log P: -0.22511877
• 摩尔折射率: 109.808 cm^3
• 极化性: 36.61927 Å^3
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.47
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 4