1-{4-[3-cyclopropyl-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}-3-methylbutan-1-one

• ChemBase编号: 381869
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(nc(nc1C1CCN(C(=O)CC(C)C)CC1)C1CC1)c1nc(ccc1)C
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)c1nc(nn1c1cccc(n1)C)C1CC1)C
• InChI: InChI=1S/C21H29N5O/c1-14(2)13-19(27)25-11-9-17(10-12-25)21-23-20(16-7-8-16)24-26(21)18-6-4-5-15(3)22-18/h4-6,14,16-17H,7-13H2,1-3H3
• InChIKey: LGVVJTKAUYZQKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-cyclopropyl-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{4-[5-cyclopropyl-2-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methylbutan-1-one
• 别名: 2-{3-cyclopropyl-5-[1-(3-methylbutanoyl)piperidin-4-yl]-1H-1,2,4-triazol-1-yl}-6-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4674878
• LogD (pH = 7.4): 3.467668
• Log P: 3.4676704
• 摩尔折射率: 106.5802 cm^3
• 极化性: 40.331974 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.99
• LOG S: -3.58
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5