1-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylamino)ethan-1-one

• ChemBase编号: 706771
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1(c(nnc1C1CCN(C(=O)CNC)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CNCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C17H25N7O/c1-18-10-16(25)23-7-4-13(5-8-23)17-21-20-15(24(17)14-2-3-14)11-22-9-6-19-12-22/h6,9,12-14,18H,2-5,7-8,10-11H2,1H3
• InChIKey: BWBXHIWQROGEQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylamino)ethanone
• 别名: (2-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.669916
• LogD (pH = 7.4): -2.6537087
• Log P: -1.1685542
• 摩尔折射率: 95.7005 cm^3
• 极化性: 35.91485 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.17
• LOG S: -2.02
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6