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

• ChemBase编号: 604701
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1(c(nnc1C1CCN(Cc2nc(c[nH]2)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H26N8/c1-14-10-21-17(22-14)11-25-7-4-15(5-8-25)19-24-23-18(27(19)16-2-3-16)12-26-9-6-20-13-26/h6,9-10,13,15-16H,2-5,7-8,11-12H2,1H3,(H,21,22)
• InChIKey: SVXKBSBLMGQLIB-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-[(4-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-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.010602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1143496
• LogD (pH = 7.4): -0.305694
• Log P: -0.09335938
• 摩尔折射率: 104.7809 cm^3
• 极化性: 39.100582 Å^3
• 极化表面积: 80.45 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: 1
• Log P: -0.06
• LOG S: -2.12
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 6