4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide

• ChemBase编号: 751838
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(n(c(nn1)C1CCN(C(=O)NCC)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C17H25N7O/c1-2-18-17(25)22-10-6-13(7-11-22)16-21-20-15(24(16)14-4-5-14)12-23-9-3-8-19-23/h3,8-9,13-14H,2,4-7,10-12H2,1H3,(H,18,25)
• InChIKey: OPWXEEWPMGRZEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.033685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10768431
• LogD (pH = 7.4): -0.10741569
• Log P: -0.10741226
• 摩尔折射率: 106.9401 cm^3
• 极化性: 35.52981 Å^3
• 极化表面积: 80.87 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: 1
• Log P: 0.31
• LOG S: -3.28
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5