4-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidine

• ChemBase编号: 458247
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: c1(n(c(nn1)C1CCN(c2cc(ncn2)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1ncnc(c1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H24N8/c1-14-11-17(21-13-20-14)25-9-5-15(6-10-25)19-24-23-18(27(19)16-3-4-16)12-26-8-2-7-22-26/h2,7-8,11,13,15-16H,3-6,9-10,12H2,1H3
• InChIKey: OFPPSURUYIPPJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidine
• IUPAC传统名: 4-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidine
• 别名: 4-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5293191
• LogD (pH = 7.4): 1.0965389
• Log P: 1.1121925
• 摩尔折射率: 116.4147 cm^3
• 极化性: 38.26626 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.25
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5