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

• ChemBase编号: 830968
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1(c(nnc1C1CCN(Cc2ncccc2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: c1ccc(nc1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C20H25N7/c1-2-8-22-17(3-1)13-25-10-6-16(7-11-25)20-24-23-19(27(20)18-4-5-18)14-26-12-9-21-15-26/h1-3,8-9,12,15-16,18H,4-7,10-11,13-14H2
• InChIKey: XEZRPCKUMAYCNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: -0.13
• LOG S: -0.74
• 极化表面积: 64.66 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7553693
• LogD (pH = 7.4): 0.31161252
• Log P: 0.6843735
• 摩尔折射率: 105.2285 cm^3
• 极化性: 39.610195 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6