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

• ChemBase编号: 432766
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCCO)C1CC1)Cn1nccc1
• Canonical SMILES: OCCCN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C17H26N6O/c24-12-2-8-21-10-5-14(6-11-21)17-20-19-16(23(17)15-3-4-15)13-22-9-1-7-18-22/h1,7,9,14-15,24H,2-6,8,10-13H2
• InChIKey: NNURELPKVIMDAP-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}propan-1-ol
• IUPAC传统名: 3-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-ol
• 别名: 3-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.21125
• LogD (pH = 7.4): -1.4951042
• Log P: -0.21138735
• 摩尔折射率: 105.5046 cm^3
• 极化性: 35.2284 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.56
• LOG S: -1.43
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 7