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

• ChemBase编号: 460978
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: c1(n(c(nn1)C1CCN(C(=O)C(N)(C)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: O=C(C(N)(C)C)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1
• InChI: InChI=1S/C17H26N8O/c1-17(2,18)16(26)23-7-5-12(6-8-23)15-22-21-14(25(15)13-3-4-13)9-24-11-19-10-20-24/h10-13H,3-9,18H2,1-2H3
• InChIKey: SIWJZWWCRXLRIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-{4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: (2-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,1-dimethyl-2-oxoethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7443757
• LogD (pH = 7.4): -2.216573
• Log P: -0.9634701
• 摩尔折射率: 110.3591 cm^3
• 极化性: 36.88867 Å^3
• 极化表面积: 107.75 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: 6
• 质子供体: 1
• Log P: -1.36
• LOG S: -1.96
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 5