1-[(2-chloro-4-fluorophenyl)methyl]-N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 564913
• 分子式: C20H24ClFN4O2
• 平均质量: 406.8815632
• 单一同位素质量: 406.15718193
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C20H24ClFN4O2/c21-18-9-16(22)7-6-15(18)11-26-13-19(23-24-26)20(27)25(10-14-3-1-4-14)12-17-5-2-8-28-17/h6-7,9,13-14,17H,1-5,8,10-12H2
• InChIKey: BKKYQOHTGUHNGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-N-(cyclobutylmethyl)-N-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8190274
• LogD (pH = 7.4): 3.8190274
• Log P: 3.8190274
• 摩尔折射率: 116.2497 cm^3
• 极化性: 39.745037 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.38
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7