3-({4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridin-2-amine

• ChemBase编号: 510712
• 分子式: C20H26N8
• 平均质量: 378.47404
• 单一同位素质量: 378.22804287
• SMILES: n1(c(nnc1C1CCN(Cc2c(nccc2)N)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Nc1ncccc1CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C20H26N8/c21-19-16(2-1-7-23-19)12-26-9-5-15(6-10-26)20-25-24-18(28(20)17-3-4-17)13-27-11-8-22-14-27/h1-2,7-8,11,14-15,17H,3-6,9-10,12-13H2,(H2,21,23)
• InChIKey: OWIUKRIHUJOPFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: 3-({4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridin-2-amine
• 别名: 3-({4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridin-2-amine

理论计算性质

Provided by Chembridge

• Log P: -0.24
• LOG S: -2.06
• 极化表面积: 90.68 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 110.7646 cm^3
• 极化性: 40.754654 Å^3
• 极化表面积: 90.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7143216
• LogD (pH = 7.4): -0.4377296
• Log P: 0.36843318