4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine

• ChemBase编号: 362415
• 分子式: C19H25N7S
• 平均质量: 383.5137
• 单一同位素质量: 383.18921484
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc(sc2)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1scc(n1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H25N7S/c1-14-21-16(13-27-14)11-24-9-5-15(6-10-24)19-23-22-18(26(19)17-3-4-17)12-25-8-2-7-20-25/h2,7-8,13,15,17H,3-6,9-12H2,1H3
• InChIKey: IPCLWYKDRHOGGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine

理论计算性质

JChem

• LogD (pH = 7.4): 0.7987398
• Log P: 1.0065575
• 摩尔折射率: 118.0864 cm^3
• 极化性: 40.061012 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6842448

Provided by Chembridge

• Log P: 0.62
• LOG S: -1.52
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0