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

• ChemBase编号: 746243
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: n1(c(nnc1C1CCN(Cc2n(ccn2)CC)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C20H28N8/c1-2-27-12-8-22-18(27)13-25-9-5-16(6-10-25)20-24-23-19(28(20)17-3-4-17)14-26-11-7-21-15-26/h7-8,11-12,15-17H,2-6,9-10,13-14H2,1H3
• InChIKey: PJSUUSVWCUSXJP-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-2-yl)methyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1-ethylimidazol-2-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-2-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7149339
• LogD (pH = 7.4): 0.10512585
• Log P: 0.35575446
• 摩尔折射率: 109.8347 cm^3
• 极化性: 40.933758 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: 0.25
• LOG S: -2.49
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7