N-cyclopropyl-1-[(1s,4s)-4-{[(4-fluorophenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 760762
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NCc2ccc(F)cc2)CC1)C(=O)NC1CC1
• Canonical SMILES: Fc1ccc(cc1)CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C19H24FN5O/c20-14-3-1-13(2-4-14)11-21-15-7-9-17(10-8-15)25-12-18(23-24-25)19(26)22-16-5-6-16/h1-4,12,15-17,21H,5-11H2,(H,22,26)/t15-,17+
• InChIKey: UQCKDLWMMPJEOI-WOVMCDHWSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(1s,4s)-4-{[(4-fluorophenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(1s,4s)-4-{[(4-fluorophenyl)methyl]amino}cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-{cis-4-[(4-fluorobenzyl)amino]cyclohexyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.841433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6622143
• LogD (pH = 7.4): 0.11251793
• Log P: 2.4657898
• 摩尔折射率: 108.0775 cm^3
• 极化性: 36.7871 Å^3
• 极化表面积: 71.84 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: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -4.54
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6