4-methyl-2-[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 634713
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(C(=O)N2CCC(c3nc4c([nH]3)cccc4C)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H21N5O/c1-11-4-3-5-14-16(11)20-17(19-14)13-6-8-23(9-7-13)18(24)15-10-12(2)21-22-15/h3-5,10,13H,6-9H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: SRHLNCKAVVGLST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-[1-(5-methyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• 别名: 4-methyl-2-{1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.846114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4636099
• LogD (pH = 7.4): 1.8105068
• Log P: 1.81924
• 摩尔折射率: 93.2748 cm^3
• 极化性: 35.888195 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.46
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2