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

• ChemBase编号: 336231
• 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)c2n(ncc2)CC)CC1)CN1CCCC1)C
• Canonical SMILES: CCn1nccc1C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H29N7O/c1-3-26-16(6-9-20-26)19(27)25-12-7-15(8-13-25)18-22-21-17(23(18)2)14-24-10-4-5-11-24/h6,9,15H,3-5,7-8,10-14H2,1-2H3
• InChIKey: KVRZDCQXJCUVHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.68
• LOG S: -2.64
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 118.1746 cm^3
• 极化性: 39.373924 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5965881
• LogD (pH = 7.4): -0.21807972
• Log P: -0.06621065