propan-2-yl 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

• ChemBase编号: 372571
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)OC(C)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CC(OC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)C
• InChI: InChI=1S/C18H26N6O2/c1-13(2)26-18(25)23-8-5-14(6-9-23)17-21-20-16(24(17)15-3-4-15)11-22-10-7-19-12-22/h7,10,12-15H,3-6,8-9,11H2,1-2H3
• InChIKey: BGIKYFIPXXODCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: isopropyl 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: isopropyl 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19021463
• LogD (pH = 7.4): 0.65496045
• Log P: 0.71566933
• 摩尔折射率: 98.3572 cm^3
• 极化性: 36.94069 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.39
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6