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

• ChemBase编号: 748820
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1(c(nnc1C1CCN(Cc2n(ccn2)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Cn1ccnc1CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H26N8/c1-24-10-7-21-17(24)12-25-8-4-15(5-9-25)19-23-22-18(27(19)16-2-3-16)13-26-11-6-20-14-26/h6-7,10-11,14-16H,2-5,8-9,12-13H2,1H3
• InChIKey: GPYOPMKEVWETSU-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-methyl-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-methylimidazol-2-yl)methyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-methyl-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): -2.0234926
• LogD (pH = 7.4): -0.2365193
• Log P: -0.0010534853
• 摩尔折射率: 105.0861 cm^3
• 极化性: 39.09576 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.28
• LOG S: -1.94
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6