N-(furan-2-ylmethyl)-N-(2-methylpropyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 346783
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1occc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1ccco1)C
• InChI: InChI=1S/C18H27N5O2/c1-14(2)10-22(12-16-6-4-8-25-16)18(24)17-13-23(21-20-17)11-15-5-3-7-19-9-15/h4,6,8,13-15,19H,3,5,7,9-12H2,1-2H3
• InChIKey: AEWXLJBCWPNNPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(2-methylpropyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(2-methylpropyl)-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2-furylmethyl)-N-isobutyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3520254
• LogD (pH = 7.4): -0.8812197
• Log P: 1.8790114
• 摩尔折射率: 107.4415 cm^3
• 极化性: 36.555233 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 1.44
• LOG S: -2.95
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7