N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 515944
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1nnn(c1)CCC1CCCCN1)C1CC1
• InChI: InChI=1S/C18H27N7O/c1-23-11-14(10-20-23)12-25(16-5-6-16)18(26)17-13-24(22-21-17)9-7-15-4-2-3-8-19-15/h10-11,13,15-16,19H,2-9,12H2,1H3
• InChIKey: SXCFCWJILIDUGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3054597
• LogD (pH = 7.4): -1.8897421
• Log P: 0.92766005
• 摩尔折射率: 121.9474 cm^3
• 极化性: 37.537315 Å^3
• 极化表面积: 80.87 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: -1.11
• LOG S: -2.17
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7