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

• ChemBase编号: 452579
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4C)CCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H21N5O/c1-12-5-3-7-14-16(12)21-17(20-14)13-6-4-10-23(11-13)18(24)15-8-9-19-22(15)2/h3,5,7-9,13H,4,6,10-11H2,1-2H3,(H,20,21)
• InChIKey: UMUBYLJSXRONLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6257089
• LogD (pH = 7.4): 1.9606475
• Log P: 1.9674534
• 摩尔折射率: 103.7453 cm^3
• 极化性: 35.88759 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 0.48
• LOG S: -1.97
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2