2-{1-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine

• ChemBase编号: 348239
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(n2nnc(c2)C(N)(C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCC(CC1)n1nnc(c1)C(N)(C)C)C
• InChI: InChI=1S/C16H25N7O/c1-11-9-13(21(4)19-11)15(24)22-7-5-12(6-8-22)23-10-14(18-20-23)16(2,3)17/h9-10,12H,5-8,17H2,1-4H3
• InChIKey: SSQVHYWDXJJZNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine
• IUPAC传统名: 2-{1-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-amine
• 别名: 2-(1-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0027654
• LogD (pH = 7.4): -1.5228926
• Log P: -0.18389326
• 摩尔折射率: 114.242 cm^3
• 极化性: 34.58335 Å^3
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.5
• LOG S: -1.65
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 3