N-cyclopropyl-1-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 794472
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(nnn(c1)C1CCN(c2cc(C3CC3)ncn2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)c1ncnc(c1)C1CC1)NC1CC1
• InChI: InChI=1S/C18H23N7O/c26-18(21-13-3-4-13)16-10-25(23-22-16)14-5-7-24(8-6-14)17-9-15(12-1-2-12)19-11-20-17/h9-14H,1-8H2,(H,21,26)
• InChIKey: RHMZRLATNFAIPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836137
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1254262
• LogD (pH = 7.4): 1.4399829
• Log P: 1.4460012
• 摩尔折射率: 109.0508 cm^3
• 极化性: 36.00744 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.05
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5