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

• ChemBase编号: 826225
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: n1(c(nnc1C1CCN(Cc2n(cnc2)CC)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CCn1cncc1CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C20H28N8/c1-2-27-15-22-11-18(27)12-25-8-5-16(6-9-25)20-24-23-19(28(20)17-3-4-17)13-26-10-7-21-14-26/h7,10-11,14-17H,2-6,8-9,12-13H2,1H3
• InChIKey: YZKMDXYWIJFVIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5133746
• LogD (pH = 7.4): -0.45693755
• Log P: 0.20258914
• 摩尔折射率: 110.3852 cm^3
• 极化性: 40.932922 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: -0.54
• LOG S: -1.81
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7