N-[1-(3,5-difluorophenyl)cyclopropyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 342783
• 分子式: C18H21F2N5O
• 平均质量: 361.3890464
• 单一同位素质量: 361.17141676
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NC1(c2cc(cc(c2)F)F)CC1
• Canonical SMILES: Fc1cc(F)cc(c1)C1(CC1)NC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C18H21F2N5O/c19-14-6-13(7-15(20)8-14)18(3-4-18)22-17(26)16-11-25(24-23-16)10-12-2-1-5-21-9-12/h6-8,11-12,21H,1-5,9-10H2,(H,22,26)
• InChIKey: ZUAKXKAAQDJYEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)cyclopropyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)cyclopropyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(3,5-difluorophenyl)cyclopropyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.306209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.205338
• LogD (pH = 7.4): -0.73006785
• Log P: 1.7581064
• 摩尔折射率: 103.9433 cm^3
• 极化性: 34.694214 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.16
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5