1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 637562
• 分子式: C20H30N8
• 平均质量: 382.5058
• 单一同位素质量: 382.259343
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(c2n(c(nn2)Cn2cncc2)C)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)c1nnc(n1C)Cn1ccnc1)C
• InChI: InChI=1S/C20H30N8/c1-5-28-16(3)18(15(2)24-28)12-26-9-6-7-17(11-26)20-23-22-19(25(20)4)13-27-10-8-21-14-27/h8,10,14,17H,5-7,9,11-13H2,1-4H3
• InChIKey: BJDBYANUCIIGAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 123.9356 cm^3
• 极化性: 41.493706 Å^3
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9111347
• LogD (pH = 7.4): -0.736822
• Log P: 0.62651646

Provided by Chembridge

• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -1.73