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

• ChemBase编号: 356300
• 分子式: C20H30N8
• 平均质量: 382.5058
• 单一同位素质量: 382.259343
• SMILES: n1(c(nnc1C1CCN(Cc2c(nn(c2)CCC)C)CC1)Cn1cncc1)C
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)c1nnc(n1C)Cn1cncc1)C
• InChI: InChI=1S/C20H30N8/c1-4-8-28-13-18(16(2)24-28)12-26-9-5-17(6-10-26)20-23-22-19(25(20)3)14-27-11-7-21-15-27/h7,11,13,15,17H,4-6,8-10,12,14H2,1-3H3
• InChIKey: FACPYRMZPKWNAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3761334
• LogD (pH = 7.4): -0.13801895
• Log P: 0.79357004
• 摩尔折射率: 123.4639 cm^3
• 极化性: 41.57186 Å^3
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.71
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7