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

• ChemBase编号: 711421
• 分子式: C19H23F2N5O
• 平均质量: 375.4156264
• 单一同位素质量: 375.18706682
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NCc2cc(c(cc2)F)F)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)[C@@H]1CC[C@@H](CC1)NCc1ccc(c(c1)F)F)NC1CC1
• InChI: InChI=1S/C19H23F2N5O/c20-16-8-1-12(9-17(16)21)10-22-13-4-6-15(7-5-13)26-11-18(24-25-26)19(27)23-14-2-3-14/h1,8-9,11,13-15,22H,2-7,10H2,(H,23,27)/t13-,15+
• InChIKey: KTHZJQFXUXRMFM-OTVXOJSOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.839226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49919736
• LogD (pH = 7.4): 0.46838072
• Log P: 2.694089
• 摩尔折射率: 108.2939 cm^3
• 极化性: 36.51836 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: 1.5
• LOG S: -4.86
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6