N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 776128
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C15H23N7O2/c1-24-9-12-6-11(18-19-12)7-17-15(23)14-8-22(21-20-14)13-4-2-10(16)3-5-13/h6,8,10,13H,2-5,7,9,16H2,1H3,(H,17,23)(H,18,19)/t10-,13+
• InChIKey: GQULWCDJHROZJN-GSJFWJNXSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.379232
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.335904
• LogD (pH = 7.4): -3.0466192
• Log P: -0.5711553
• 摩尔折射率: 100.4851 cm^3
• 极化性: 33.554863 Å^3
• 极化表面积: 123.74 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: 3
• Log P: -1.41
• LOG S: -1.74
• 极化表面积: 123.74 Å^2
• 可自由旋转的化学键: 6