1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 841905
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(n[nH]c2)CC)CC1)CN1CCCC1)C
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H29N7O/c1-3-16-15(12-20-21-16)19(27)26-10-6-14(7-11-26)18-23-22-17(24(18)2)13-25-8-4-5-9-25/h12,14H,3-11,13H2,1-2H3,(H,20,21)
• InChIKey: AFCMPFUXQRRXFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• Acid pKa: 11.53325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1653115
• LogD (pH = 7.4): 0.21330766
• Log P: 0.36521024
• 摩尔折射率: 107.5509 cm^3
• 极化性: 39.372868 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.38
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5