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

• ChemBase编号: 849597
• 分子式: C18H24N8S
• 平均质量: 384.50176
• 单一同位素质量: 384.18446381
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(nns2)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1nnsc1CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H24N8S/c1-13-16(27-23-20-13)11-24-9-5-14(6-10-24)18-22-21-17(26(18)15-3-4-15)12-25-8-2-7-19-25/h2,7-8,14-15H,3-6,9-12H2,1H3
• InChIKey: NMNQYMHEMGPZQD-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-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9994782
• LogD (pH = 7.4): 0.63976383
• Log P: 0.9957752
• 摩尔折射率: 117.6331 cm^3
• 极化性: 39.239487 Å^3
• 极化表面积: 77.55 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: 6
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.65
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6