(1s,4s)-4-{4-[2-(1-methyl-1H-pyrazol-3-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine

• ChemBase编号: 703564
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(C(=O)N2C(c3nn(cc3)C)CCCC2)nnn(c1)[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCCC1c1ccn(n1)C
• InChI: InChI=1S/C18H27N7O/c1-23-11-9-15(21-23)17-4-2-3-10-24(17)18(26)16-12-25(22-20-16)14-7-5-13(19)6-8-14/h9,11-14,17H,2-8,10,19H2,1H3/t13-,14+,17?
• InChIKey: SRKUGIACWVXEEL-VMZNBEPHSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[2-(1-methyl-1H-pyrazol-3-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{4-[2-(1-methylpyrazol-3-yl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• 别名: [cis-4-(4-{[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)cyclohexyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7220693
• LogD (pH = 7.4): -1.4352804
• Log P: 1.3058705
• 摩尔折射率: 121.0405 cm^3
• 极化性: 37.53773 Å^3
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.24
• LOG S: -2.06
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 3