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

• ChemBase编号: 664305
• 分子式: C18H19F2N5O
• 平均质量: 359.3731664
• 单一同位素质量: 359.15576669
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2nn(cc2)C(F)F)CCC1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H19F2N5O/c1-11-4-2-6-13-15(11)22-16(21-13)12-5-3-8-24(10-12)17(26)14-7-9-25(23-14)18(19)20/h2,4,6-7,9,12,18H,3,5,8,10H2,1H3,(H,21,22)
• InChIKey: KSFPZPUGBDWMEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[1-(difluoromethyl)pyrazole-3-carbonyl]piperidin-3-yl}-4-methyl-1H-1,3-benzodiazole
• 别名: 2-(1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3-piperidinyl)-4-methyl-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): 3.018331
• LogD (pH = 7.4): 3.353255
• Log P: 3.3600607
• 摩尔折射率: 103.5047 cm^3
• 极化性: 35.413937 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.67
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3