N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 406156
• 分子式: C19H23FN6O
• 平均质量: 370.4239232
• 单一同位素质量: 370.19173761
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C19H23FN6O/c1-25(10-15-9-12-8-13(20)2-7-17(12)22-15)19(27)18-11-26(24-23-18)16-5-3-14(21)4-6-16/h2,7-9,11,14,16,22H,3-6,10,21H2,1H3/t14-,16+
• InChIKey: VTXSKKABGXXCHY-FZNQNYSPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.722307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1322213
• LogD (pH = 7.4): -0.84546936
• Log P: 1.8956811
• 摩尔折射率: 111.9524 cm^3
• 极化性: 39.007618 Å^3
• 极化表面积: 92.83 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: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.28
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 4