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

• ChemBase编号: 504497
• 分子式: C20H26N8
• 平均质量: 378.47404
• 单一同位素质量: 378.22804287
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(nccc2)N)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Nc1ncccc1CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C20H26N8/c21-19-16(3-1-8-22-19)13-26-11-6-15(7-12-26)20-25-24-18(28(20)17-4-5-17)14-27-10-2-9-23-27/h1-3,8-10,15,17H,4-7,11-14H2,(H2,21,22)
• InChIKey: KATNTDFWTBFDOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.862735
• LogD (pH = 7.4): -0.04982252
• Log P: 0.6910872
• 摩尔折射率: 121.8165 cm^3
• 极化性: 40.748447 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.37
• 极化表面积: 90.68 Å^2
• 可自由旋转的化学键: 6