4-methyl-2-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 670052
• 分子式: C18H19N9O
• 平均质量: 377.40316
• 单一同位素质量: 377.17125627
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H19N9O/c1-11-4-2-6-14-15(11)22-16(21-14)12-5-3-7-26(9-12)18(28)13-8-19-23-17(13)27-10-20-24-25-27/h2,4,6,8,10,12H,3,5,7,9H2,1H3,(H,19,23)(H,21,22)
• InChIKey: IGIHVPJQZRPTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-{1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• 别名: 4-methyl-2-(1-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-3-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.167573
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2139115
• LogD (pH = 7.4): 1.548851
• Log P: 1.555658
• 摩尔折射率: 105.9002 cm^3
• 极化性: 38.817245 Å^3
• 极化表面积: 121.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.36
• 极化表面积: 121.27 Å^2
• 可自由旋转的化学键: 3