[(3R,5R)-5-(pyrrolidin-1-ylmethyl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanol

• ChemBase编号: 854240
• 分子式: C16H24N8O2
• 平均质量: 360.41416
• 单一同位素质量: 360.20222205
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C16H24N8O2/c25-10-13-5-12(7-22-3-1-2-4-22)8-23(9-13)16(26)14-6-17-19-15(14)24-11-18-20-21-24/h6,11-13,25H,1-5,7-10H2,(H,17,19)/t12-,13-/m1/s1
• InChIKey: YBWLVHTZPVOAQJ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-(pyrrolidin-1-ylmethyl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-(pyrrolidin-1-ylmethyl)-1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanol
• 别名: ((3R*,5R*)-5-(pyrrolidin-1-ylmethyl)-1-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 12.99318
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.26058
• LogD (pH = 7.4): -2.9389474
• Log P: -0.8880839
• 摩尔折射率: 99.8784 cm^3
• 极化性: 35.690247 Å^3
• 极化表面积: 116.06 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: 7
• 质子供体: 2
• Log P: -2.12
• LOG S: -1.25
• 极化表面积: 116.06 Å^2
• 可自由旋转的化学键: 5